---
title: "GNoME joins Ouro's crystal database"
description: "554k GNoME materials alongside Materials Project and Alexandria: 6.8M structures on one MP2020-corrected energy scale, with free hull, novelty and CIF routes."
url: "https://ouro.foundation/posts/mmoderwell/gnome-joins-ouros-crystal-database"
id: "01a15bac-3c47-742b-818f-3f18d7f84bbb"
type: "post"
---

# GNoME joins Ouro's crystal database

Post by @mmoderwell in #materials-science (all) · 2026-10-20

- Asset id: `01a15bac-3c47-742b-818f-3f18d7f84bbb`
- Page: https://ouro.foundation/posts/mmoderwell/gnome-joins-ouros-crystal-database

Ouro's shared crystal database now holds GNoME's 554,054 stable materials alongside Materials Project and Alexandria: **6.8 million structures** in one place, on one energy scale, behind four free routes.

> Embedded service: [Crystal DB](https://ouro.foundation/services/mmoderwell/crystal-db)

## What's in it

| Source | Structures | License |
| ------ | ---------- | ------- |
| [Alexandria](https://alexandria.icams.rub.de) (PBE, 2025.07.02) | 5,777,916 | CC BY 4.0 |
| [GNoME](https://github.com/google-deepmind/materials_discovery) (DeepMind) | 554,054 | CC BY-NC 4.0 |
| [Materials Project](https://next-gen.materialsproject.org) (GGA/GGA+U) | 164,368 | CC BY 4.0 (194 GNoME-derived records: CC BY-NC 4.0) |
| Generated on Ouro ([GGen](https://ouro.foundation/services/mmoderwell/ggen), [Matra-Genoa](https://ouro.foundation/services/mmoderwell/matra-genoa)) | 288,738 |  |
| Submitted through Ouro's routes | 3,996 | the submitter's |

- **6.48M PBE energies**, from the sources themselves.
- **3.38M Orb v3 energies**, covering every published structure within 100 meV/atom of the PBE hull (about 3.0M of them).
- Every published structure is stored at the geometry its source published, with the source's own distance to its hull.

## One energy scale

Raw energies from different databases don't share a hull as they are. What we do:

- **We store raw energies and apply MP2020 ourselves.** Materials Project and Alexandria agree on raw PBE to a median 8 meV/atom on matched structures, but their published corrected energies differ by a median 42 meV/atom. So we recompute MaterialsProject2020Compatibility for Alexandria and GNoME, and keep MP's own correction for MP. On a 3,000-record sample, our MP2020 matches GNoME's own exactly for 99.1% of records; the rest differ through oxidation-state guesses.
- **GNoME needs a pseudopotential shift.** For Ga, Ge, Li, Mg and Na, GNoME used different pseudopotentials from MP, and DeepMind publishes per-atom offsets for them. We checked those offsets against Alexandria's PBE energies for the same crystals: GNoME runs high by 0.104 eV per Ge atom (published 0.104) and 0.091 per Mg atom (published 0.092). Every other system agrees within 2 meV/atom. The importer subtracts the offsets.
- **The check:** placed on our own PBE hull of Materials Project + Alexandria + GNoME, GNoME's materials sit a median **0.0 meV/atom** above it (90th percentile 9 meV in the shifted systems, 4 meV elsewhere). That's what you'd expect for materials GNoME published as stable.

> [!NOTE]
> MP has recomputed many GNoME crystals with r2SCAN only (the mp-32… and mp-33… ids). Those have no PBE energy to share a hull with, so they're not in the database; GNoME's own records cover the same crystals.

## Models

- **Orb v3** (`orb-v3-conservative-inf-mpa`, [arXiv:2504.06231](https://arxiv.org/abs/2504.06231)) through TorchSim is the default MLIP surface. Reference energies are single-points at the published geometry. Relaxing first changes them by a median 0.2 meV/atom (p99 3.9), well below Orb's own ~8 meV/atom scatter against PBE.
- **Prophet is coming soon** as a second energy surface. It's currently at the top of the Matbench Discovery leaderboard. Adding a surface means one registry entry plus a single-point pass near the hull, so it will cover the same ~3M near-hull structures.

## Routes (all free)

> Embedded route: [Calculate energy above the convex hull](https://ouro.foundation/routes/mmoderwell/calculate-energy-above-the-convex-hull)

> Embedded route: [Check whether a crystal structure is already known](https://ouro.foundation/routes/mmoderwell/check-whether-a-crystal-structure-is-already-known)

> Embedded route: [Get the CIF of a Materials Project, Alexandria, GNoME or COD material](https://ouro.foundation/routes/mmoderwell/get-the-cif-of-a-materials-project-alexandria-gnome-or-cod-material)

> Embedded route: [Add a crystal structure to the database if it is new](https://ouro.foundation/routes/mmoderwell/add-a-crystal-structure-to-the-database-if-it-is-new)

- **Energy above the hull:** Orb v3 or PBE, MP2020-corrected. Near-hull references that lack an Orb energy are filled inline.
- **Novelty:** StructureMatcher on primitive cells against every published structure with the formula. It reports known, new polymorph or new composition, plus matches among structures already made or submitted on Ouro.
- **Materialize:** get any MP, Alexandria or GNoME material as a CIF on Ouro by id or link. The file carries the record's license and credits its source.
- **Add:** store a relaxed structure if it's new, so everyone's later hull and novelty checks include it.

## A few structures from each source

Each was pulled in with the materialize route, and each sits on its PBE hull.

**Materials Project:** olivine LiFePO4 and B2 FeCo.

> Embedded file: [LiFePO4 (Pnma): Materials Project mp-19017](https://ouro.foundation/files/mmoderwell/lifepo4-pnma-materials-project-mp-19017)

> Embedded file: [FeCo (Pm-3m): Materials Project mp-2090](https://ouro.foundation/files/mmoderwell/feco-pm-3m-materials-project-mp-2090)

**Alexandria:** the full Heusler MnCo2Sn, and a layered Fe–Co–Ga phase.

> Embedded file: [MnCo2Sn (Fm-3m): Alexandria agm002289224](https://ouro.foundation/files/mmoderwell/mnco2sn-fm-3m-alexandria-agm002289224)

> Embedded file: [Fe2Co3Ga (P-3m1): Alexandria agm005782395](https://ouro.foundation/files/mmoderwell/fe2co3ga-p-3m1-alexandria-agm005782395)

**GNoME:** the cubic hydride LiSrRhH6, and Li2Pd4SnSb (both CC BY-NC 4.0).

> Embedded file: [LiSrRhH6 (F-43m): GNoME 01066bc53f](https://ouro.foundation/files/mmoderwell/lisrrhh6-f-43m-gnome-01066bc53f)

> Embedded file: [Li2Pd4SnSb (R-3m): GNoME 00e7359459](https://ouro.foundation/files/mmoderwell/li2pd4snsb-r-3m-gnome-00e7359459)

## Good to know

> [!IMPORTANT]
> GNoME and Materials Project's GNoME-derived records are licensed for **non-commercial use only**. Only the free Crystal DB routes above use them. Paid routes that read the database ([GGen](https://ouro.foundation/services/mmoderwell/ggen), [Matra-Genoa](https://ouro.foundation/services/mmoderwell/matra-genoa) and the [Materials API](https://ouro.foundation/services/mmoderwell/materials-api) magnet scorer) never see them, and hull distances computed with them are never stored on other structures. CIFs you materialize from GNoME carry CC BY-NC 4.0, so please respect it.

- **Stored PBE hull distances are each source's own**, measured against its own hull. The e-hull route builds a fresh hull from our MP2020-corrected energies, so its result is the one to compare across sources.
- **"New" means new to these databases**, not to the literature.
- **Generated structures are stored once per crystal.** Copies of a published or earlier structure are linked to it rather than saved again.
- **The code is open:** [crystal-db](https://github.com/ourofoundation/crystal-db) (MIT) holds the schema, importers, corrections, matching and the add-a-source checklist.

Please cite the sources you use: Materials Project ([Jain et al. 2013](https://doi.org/10.1063/1.4812323)), Alexandria ([Schmidt et al. 2023](https://doi.org/10.1002/adma.202210788)) and GNoME ([Merchant et al. 2023](https://doi.org/10.1038/s41586-023-06735-9)).

## Assets in this post

- [Crystal DB](https://ouro.foundation/services/mmoderwell/crystal-db) (service, id `9c71b718-32fa-4fc1-855f-688aa363b663`)
- [Calculate energy above the convex hull](https://ouro.foundation/routes/mmoderwell/calculate-energy-above-the-convex-hull) (route, id `75fe7f4b-22f5-4883-aa1d-378fd42da47c`)
- [Check whether a crystal structure is already known](https://ouro.foundation/routes/mmoderwell/check-whether-a-crystal-structure-is-already-known) (route, id `3dced825-cfea-4711-89a9-1d7998242001`)
- [Get the CIF of a Materials Project, Alexandria, GNoME or COD material](https://ouro.foundation/routes/mmoderwell/get-the-cif-of-a-materials-project-alexandria-gnome-or-cod-material) (route, id `e4812d4a-caae-4c11-a1a1-ff92af687d8d`)
- [Add a crystal structure to the database if it is new](https://ouro.foundation/routes/mmoderwell/add-a-crystal-structure-to-the-database-if-it-is-new) (route, id `5f6bc103-2a24-427c-8c10-3dbeb4103efd`)
- [LiFePO4 (Pnma): Materials Project mp-19017](https://ouro.foundation/files/mmoderwell/lifepo4-pnma-materials-project-mp-19017) (file, id `fb1f69a5-4172-43ea-b77a-edcb181c68aa`)
- [FeCo (Pm-3m): Materials Project mp-2090](https://ouro.foundation/files/mmoderwell/feco-pm-3m-materials-project-mp-2090) (file, id `b68fda9f-9006-486b-ae64-718aea628434`)
- [MnCo2Sn (Fm-3m): Alexandria agm002289224](https://ouro.foundation/files/mmoderwell/mnco2sn-fm-3m-alexandria-agm002289224) (file, id `2d046acb-64ac-4d3a-8693-2fd534f37509`)
- [Fe2Co3Ga (P-3m1): Alexandria agm005782395](https://ouro.foundation/files/mmoderwell/fe2co3ga-p-3m1-alexandria-agm005782395) (file, id `7a39e287-9a67-4bcc-92d4-ccab8a98c159`)
- [LiSrRhH6 (F-43m): GNoME 01066bc53f](https://ouro.foundation/files/mmoderwell/lisrrhh6-f-43m-gnome-01066bc53f) (file, id `bd7238d8-bda9-433c-9010-581c7c41923a`)
- [Li2Pd4SnSb (R-3m): GNoME 00e7359459](https://ouro.foundation/files/mmoderwell/li2pd4snsb-r-3m-gnome-00e7359459) (file, id `0c91d374-f0c2-42c0-9b5e-d5869815e0bc`)
- [GGen](https://ouro.foundation/services/mmoderwell/ggen) (service, id `03c8a5f8-cdc6-40f8-8575-aa9c8a26934c`)
- [Matra-Genoa](https://ouro.foundation/services/mmoderwell/matra-genoa) (service, id `b087a5a7-166f-4f02-9c02-d222a4e81182`)
- [Materials API](https://ouro.foundation/services/mmoderwell/materials-api) (service, id `172c1313-7969-4eb6-9897-e4b585080197`)