Alloybase is now in public beta.
Query 13+ OPTIMADE-compliant materials databases in a single request. Unified schema, source attribution on every row.
alloybase.app
#MaterialsInformatics #OPTIMADE #MaterialsScience
Query 13+ OPTIMADE-compliant materials databases in a single request. Unified schema, source attribution on every row.
alloybase.app
#MaterialsInformatics #OPTIMADE #MaterialsScience
March 12, 2026 at 8:12 PM
Alloybase is now in public beta.
Query 13+ OPTIMADE-compliant materials databases in a single request. Unified schema, source attribution on every row.
alloybase.app
#MaterialsInformatics #OPTIMADE #MaterialsScience
Query 13+ OPTIMADE-compliant materials databases in a single request. Unified schema, source attribution on every row.
alloybase.app
#MaterialsInformatics #OPTIMADE #MaterialsScience
Next week, I will lecture on databases in my materials informatics course.
Of course, the Materials Project is included but also NOMAD and especially the effort by the optimade consortium! 😃
#compchem
Of course, the Materials Project is included but also NOMAD and especially the effort by the optimade consortium! 😃
#compchem
April 24, 2025 at 4:40 PM
Next week, I will lecture on databases in my materials informatics course.
Of course, the Materials Project is included but also NOMAD and especially the effort by the optimade consortium! 😃
#compchem
Of course, the Materials Project is included but also NOMAD and especially the effort by the optimade consortium! 😃
#compchem
A switch to the Optimade API (www.optimade.org) for my undergrad lecture on materials data this year. Final checks that the Python scripts still run 😅
Check out these 8 component beauties #ChemSky
Check out these 8 component beauties #ChemSky
January 26, 2025 at 10:05 AM
A switch to the Optimade API (www.optimade.org) for my undergrad lecture on materials data this year. Final checks that the Python scripts still run 😅
Check out these 8 component beauties #ChemSky
Check out these 8 component beauties #ChemSky
Upload a materials dataset. Get an API.
optimade-maker automatically generates OPTIMADE APIs for atomistic datasets and now powers the Materials Cloud Archive OPTIMADE service.
Paper: doi.org/10.1039/D6DD...
Code: github.com/Materials-Co...
optimade-maker automatically generates OPTIMADE APIs for atomistic datasets and now powers the Materials Cloud Archive OPTIMADE service.
Paper: doi.org/10.1039/D6DD...
Code: github.com/Materials-Co...
GitHub - Materials-Consortia/optimade-maker: Tools for making OPTIMADE APIs from various formats of structural data (e.g. an archive of CIF files).
Tools for making OPTIMADE APIs from various formats of structural data (e.g. an archive of CIF files). - Materials-Consortia/optimade-maker
github.com
June 9, 2026 at 3:57 PM
Upload a materials dataset. Get an API.
optimade-maker automatically generates OPTIMADE APIs for atomistic datasets and now powers the Materials Cloud Archive OPTIMADE service.
Paper: doi.org/10.1039/D6DD...
Code: github.com/Materials-Co...
optimade-maker automatically generates OPTIMADE APIs for atomistic datasets and now powers the Materials Cloud Archive OPTIMADE service.
Paper: doi.org/10.1039/D6DD...
Code: github.com/Materials-Co...
github.com/materialsclo... is probably the most relevant, as it streamlines the process from Files -> API, so if your database updates infrequently (say < 1 per day) you can just maintain a separate export that can be ingested & queried via OPTIMADE
GitHub - materialscloud-org/optimade-maker: Tools for making OPTIMADE APIs from various formats of structural data (e.g. an archive of CIF files).
Tools for making OPTIMADE APIs from various formats of structural data (e.g. an archive of CIF files). - materialscloud-org/optimade-maker
github.com
November 18, 2024 at 2:46 PM
github.com/materialsclo... is probably the most relevant, as it streamlines the process from Files -> API, so if your database updates infrequently (say < 1 per day) you can just maintain a separate export that can be ingested & queried via OPTIMADE
In sunny Boston for #f24mrs! Just putting the "finishing" touches on my talk from the public library ready for Tuesday at 13:30. Come listen to me talk about OPTIMADE, datalab and their relevance to broadening access to AI in materials research! Proof that at least one slide exists is attached...
December 1, 2024 at 9:27 PM
In sunny Boston for #f24mrs! Just putting the "finishing" touches on my talk from the public library ready for Tuesday at 13:30. Come listen to me talk about OPTIMADE, datalab and their relevance to broadening access to AI in materials research! Proof that at least one slide exists is attached...
Keep it here, the content is interesting. I wish we had gotten around to implementing the OPTIMADE API for materials.hybrid3.duke.edu and github.com/HybriD3-data... . This was a plan but IIRC OPTIMADE support for Django went away ~2021 and between too many things, we could not get back to it.
materials database
materials.hybrid3.duke.edu
November 17, 2024 at 8:06 PM
Keep it here, the content is interesting. I wish we had gotten around to implementing the OPTIMADE API for materials.hybrid3.duke.edu and github.com/HybriD3-data... . This was a plan but IIRC OPTIMADE support for Django went away ~2021 and between too many things, we could not get back to it.
Alloybase is live. Query 13 OPTIMADE providers at once, full source attribution on every row, persistent versioned datasets. Cross-provider comparison flags where databases disagree on the same material.
Free, no credit card.
alloybase.app/blog/posts/a...
Free, no credit card.
alloybase.app/blog/posts/a...
Alloybase Is Live: Search, Curate, and Cite Materials Data in One Place
Query Materials Project, AFLOW, OQMD, and JARVIS-DFT in one place. Alloybase delivers persistent datasets, source attribution, and OPTIMADE search.
alloybase.app
May 14, 2026 at 2:49 PM
Alloybase is live. Query 13 OPTIMADE providers at once, full source attribution on every row, persistent versioned datasets. Cross-provider comparison flags where databases disagree on the same material.
Free, no credit card.
alloybase.app/blog/posts/a...
Free, no credit card.
alloybase.app/blog/posts/a...
Very nice. I have been using optimade via pymatgen in my lecture. It actually broke shortly before the lecture and we fixed it a few days in advance 😅.
January 26, 2025 at 12:02 PM
Very nice. I have been using optimade via pymatgen in my lecture. It actually broke shortly before the lecture and we fixed it a few days in advance 😅.
Not sure what the near-future holds for me, so I recently started a company to try carry on dev outside of academia, if needed (datalab.industries). Will be speaking about a project with the PSDI tomorrow, where I have been tasked with creating an OPTIMADE API for the Cambridge Strucutral Database.
datalab industries
datalab.industries
November 17, 2024 at 5:51 PM
Not sure what the near-future holds for me, so I recently started a company to try carry on dev outside of academia, if needed (datalab.industries). Will be speaking about a project with the PSDI tomorrow, where I have been tasked with creating an OPTIMADE API for the Cambridge Strucutral Database.
Hi #chemsky/#matsky, I'm a researcher at UCLouvain & Matgenix in Belgium working mostly on open science software for materials discovery and expt. data management. Most of my time is spent developing datalab, though I still work on OPTIMADE and high-throughput DFT+ML.
GitHub - datalab-org/datalab: datalab is a place to store experimental data and the connections between them.
datalab is a place to store experimental data and the connections between them. - datalab-org/datalab
github.com
November 17, 2024 at 5:48 PM
Hi #chemsky/#matsky, I'm a researcher at UCLouvain & Matgenix in Belgium working mostly on open science software for materials discovery and expt. data management. Most of my time is spent developing datalab, though I still work on OPTIMADE and high-throughput DFT+ML.
-30% sur le matelas hybride Optimade (Toutes les tailles)
www.awin1.com/cread.php?aw...
www.awin1.com/cread.php?aw...
Matelas Hybride Optimade | Matelas memorypur France
Transformez votre chambre avec le matelas hybride Optimade de memorypur, conçu pour offrir un confort digne des meilleurs hôtels. Son sur-matelas intégré pr ...
www.awin1.com
August 2, 2026 at 11:14 PM
-30% sur le matelas hybride Optimade (Toutes les tailles)
www.awin1.com/cread.php?aw...
www.awin1.com/cread.php?aw...
Eimre, Evans, Macaulay, Wang, Yu, Marzari, Rignanese, Pizzi: optimade-maker: Automated generation of interoperable materials APIs from static data https://arxiv.org/abs/2603.23536 https://arxiv.org/pdf/2603.23536 https://arxiv.org/html/2603.23536
March 26, 2026 at 6:29 AM
Eimre, Evans, Macaulay, Wang, Yu, Marzari, Rignanese, Pizzi: optimade-maker: Automated generation of interoperable materials APIs from static data https://arxiv.org/abs/2603.23536 https://arxiv.org/pdf/2603.23536 https://arxiv.org/html/2603.23536
🙏 Credits and deep thanks to the great initiatives on which we are relying for launching this initiative: Optimade (www.optimade.org), Materials Project (next-gen.materialsproject.org), Alexandria (alexandria.icams.rub.de) and OQMD (oqmd.org/download/)
December 12, 2024 at 10:55 AM
🙏 Credits and deep thanks to the great initiatives on which we are relying for launching this initiative: Optimade (www.optimade.org), Materials Project (next-gen.materialsproject.org), Alexandria (alexandria.icams.rub.de) and OQMD (oqmd.org/download/)
🚨New HOT article presenting optimade-maker: a lightweight toolkit for taking raw atomistic structure and property data and generating OPTIMADE (Open Databases Integration for Materials Design)-compliant APIs
✨Read the Advance Article now: doi.org/10.1039/D6DD...
#opendata #openscience
✨Read the Advance Article now: doi.org/10.1039/D6DD...
#opendata #openscience
June 8, 2026 at 4:43 PM
🚨New HOT article presenting optimade-maker: a lightweight toolkit for taking raw atomistic structure and property data and generating OPTIMADE (Open Databases Integration for Materials Design)-compliant APIs
✨Read the Advance Article now: doi.org/10.1039/D6DD...
#opendata #openscience
✨Read the Advance Article now: doi.org/10.1039/D6DD...
#opendata #openscience
accelerate the search for high-performance NLO materials. We construct an extensive pool of candidates using databases within the OPTIMADE federation and employ an active learning strategy to gather optimal data while iteratively improving a machine [3/5 of https://arxiv.org/abs/2504.01526v1]
April 3, 2025 at 6:10 AM
accelerate the search for high-performance NLO materials. We construct an extensive pool of candidates using databases within the OPTIMADE federation and employ an active learning strategy to gather optimal data while iteratively improving a machine [3/5 of https://arxiv.org/abs/2504.01526v1]
aiida-optimade 1.2.0 (Beta)
Expose an AiiDA database according to the [OPTIMADE API specification](https://www.optimade.org).
Author: Casper Welzel Andersen
🏠Homepage
Expose an AiiDA database according to the [OPTIMADE API specification](https://www.optimade.org).
Author: Casper Welzel Andersen
🏠Homepage
July 30, 2025 at 4:00 AM
aiida-optimade 1.2.0 (Beta)
Expose an AiiDA database according to the [OPTIMADE API specification](https://www.optimade.org).
Author: Casper Welzel Andersen
🏠Homepage
Expose an AiiDA database according to the [OPTIMADE API specification](https://www.optimade.org).
Author: Casper Welzel Andersen
🏠Homepage
OPTIMADE's HAS, HAS ALL, and HAS ONLY look interchangeable. They are not.
New post: five filter syntax traps with correct examples, plus NL-to-OPTIMADE translation (plain English in, valid filter out).
alloybase.app/blog/posts/optimade-filter-syntax-gotchas-natural-language-search/
New post: five filter syntax traps with correct examples, plus NL-to-OPTIMADE translation (plain English in, valid filter out).
alloybase.app/blog/posts/optimade-filter-syntax-gotchas-natural-language-search/
Stop Writing OPTIMADE Filter Strings by Hand
A field guide to OPTIMADE filter syntax gotchas, with wrong-vs-correct examples, plus when to skip the syntax and just type what you mean in plain English.
alloybase.app
June 19, 2026 at 4:49 PM
OPTIMADE's HAS, HAS ALL, and HAS ONLY look interchangeable. They are not.
New post: five filter syntax traps with correct examples, plus NL-to-OPTIMADE translation (plain English in, valid filter out).
alloybase.app/blog/posts/optimade-filter-syntax-gotchas-natural-language-search/
New post: five filter syntax traps with correct examples, plus NL-to-OPTIMADE translation (plain English in, valid filter out).
alloybase.app/blog/posts/optimade-filter-syntax-gotchas-natural-language-search/
Most methods sections cite Jain et al. 2013 for Materials Project and stop. A complete citation needs six elements. Most papers include one.
Reference guide for MP, AFLOW, OQMD, JARVIS-DFT, and OPTIMADE requirements:
alloybase.app/blog/posts/how-to-cite-computational-materials-data-methods-section/
Reference guide for MP, AFLOW, OQMD, JARVIS-DFT, and OPTIMADE requirements:
alloybase.app/blog/posts/how-to-cite-computational-materials-data-methods-section/
How to Cite Computational Materials Data in a Methods Section
What belongs in a reproducible materials data citation: six elements, provider-specific requirements, and the gaps current infrastructure leaves open.
alloybase.app
April 27, 2026 at 4:30 PM
Most methods sections cite Jain et al. 2013 for Materials Project and stop. A complete citation needs six elements. Most papers include one.
Reference guide for MP, AFLOW, OQMD, JARVIS-DFT, and OPTIMADE requirements:
alloybase.app/blog/posts/how-to-cite-computational-materials-data-methods-section/
Reference guide for MP, AFLOW, OQMD, JARVIS-DFT, and OPTIMADE requirements:
alloybase.app/blog/posts/how-to-cite-computational-materials-data-methods-section/
Same OPTIMADE query, six months apart: different results. Not a bug. MP, AFLOW, OQMD, and JARVIS-DFT update continuously without surfacing changes.
Without immutable snapshots, a published result is not reproducible.
alloybase.app/blog/posts/w...
Without immutable snapshots, a published result is not reproducible.
alloybase.app/blog/posts/w...
Why Materials Datasets Need Version Numbers
OPTIMADE databases change over time. Learn why versioned, immutable dataset snapshots are essential for reproducible computational materials research.
alloybase.app
April 2, 2026 at 6:17 PM
Same OPTIMADE query, six months apart: different results. Not a bug. MP, AFLOW, OQMD, and JARVIS-DFT update continuously without surfacing changes.
Without immutable snapshots, a published result is not reproducible.
alloybase.app/blog/posts/w...
Without immutable snapshots, a published result is not reproducible.
alloybase.app/blog/posts/w...
Building an OPTIMADE client: prototype is an afternoon. Production took weeks.
For industry: one engineer-day costs more than a year of Lab access. For academics: data plumbing shows up in publication rate, not payroll.
For industry: one engineer-day costs more than a year of Lab access. For academics: data plumbing shows up in publication rate, not payroll.
Your Team Can Build an OPTIMADE Client. Here's Why You Probably Shouldn't.
R&D teams spend weeks building OPTIMADE tooling they could use for $29/mo. A cost breakdown, including what AI-assisted development doesn't solve.
alloybase.app
April 1, 2026 at 6:39 PM
Building an OPTIMADE client: prototype is an afternoon. Production took weeks.
For industry: one engineer-day costs more than a year of Lab access. For academics: data plumbing shows up in publication rate, not payroll.
For industry: one engineer-day costs more than a year of Lab access. For academics: data plumbing shows up in publication rate, not payroll.
You pull data from Materials Project, then AFLOW, and the formation energies don't line up.
Enterprise answer: Citrine. Mid-market: Alloybase. OPTIMADE search, versioned datasets, source attribution. In free public beta now.
alloybase.app/blog/posts/a...
Enterprise answer: Citrine. Mid-market: Alloybase. OPTIMADE search, versioned datasets, source attribution. In free public beta now.
alloybase.app/blog/posts/a...
Alloybase vs. Citrine Informatics: Which Materials Informatics Tool Is Right for You?
Citrine manages proprietary R&D data. Alloybase searches 13+ public OPTIMADE databases. Compare pricing, features, and use cases to pick the right tool.
alloybase.app
March 30, 2026 at 7:04 PM
You pull data from Materials Project, then AFLOW, and the formation energies don't line up.
Enterprise answer: Citrine. Mid-market: Alloybase. OPTIMADE search, versioned datasets, source attribution. In free public beta now.
alloybase.app/blog/posts/a...
Enterprise answer: Citrine. Mid-market: Alloybase. OPTIMADE search, versioned datasets, source attribution. In free public beta now.
alloybase.app/blog/posts/a...
New post on querying all 13 OPTIMADE providers in one request.
asyncio.wait_for, not asyncio.gather. page_limit=100, always. Structure-only vs. computed-property providers — they're not equivalent.
Full code: alloybase.app/blog/posts/query-13-optimade-databases-one-request/
asyncio.wait_for, not asyncio.gather. page_limit=100, always. Structure-only vs. computed-property providers — they're not equivalent.
Full code: alloybase.app/blog/posts/query-13-optimade-databases-one-request/
March 27, 2026 at 10:03 PM
New post on querying all 13 OPTIMADE providers in one request.
asyncio.wait_for, not asyncio.gather. page_limit=100, always. Structure-only vs. computed-property providers — they're not equivalent.
Full code: alloybase.app/blog/posts/query-13-optimade-databases-one-request/
asyncio.wait_for, not asyncio.gather. page_limit=100, always. Structure-only vs. computed-property providers — they're not equivalent.
Full code: alloybase.app/blog/posts/query-13-optimade-databases-one-request/
MP, AFLOW, OQMD, JARVIS-DFT, COD, NOMAD, Alexandria, MC3D, ODBX. Entry counts, methodology, and which workflows each handles best.
Includes a section on property namespace differences that silently break cross-provider queries.
Published: alloybase.app/blog/posts/o...
Includes a section on property namespace differences that silently break cross-provider queries.
Published: alloybase.app/blog/posts/o...
OPTIMADE Providers 2026: The Complete Database Directory
Compare every OPTIMADE database in 2026: Materials Project, AFLOW, OQMD, JARVIS-DFT, NOMAD, Alexandria, and more. Entry counts, gotchas, and use cases.
alloybase.app
March 18, 2026 at 9:10 PM
MP, AFLOW, OQMD, JARVIS-DFT, COD, NOMAD, Alexandria, MC3D, ODBX. Entry counts, methodology, and which workflows each handles best.
Includes a section on property namespace differences that silently break cross-provider queries.
Published: alloybase.app/blog/posts/o...
Includes a section on property namespace differences that silently break cross-provider queries.
Published: alloybase.app/blog/posts/o...