Structure · dataset · 2026
materialyze/matpes
Listed in Hugging Face Datasets
Dataset
Description
Summary
Potential energy surface datasets with near-complete coverage of the periodic table are used to train foundation potentials (FPs), i.e., machine learning interatomic potentials (MLIPs) with near-complete coverage of the periodic table. MatPES is an initiative by the Materialyze Lab and the Materials Project to address critical deficiencies in such PES datasets for materials. Accuracy.
Read the rest (1 more)
MatPES is computed using static DFT calculations with stringent converegence… See the full description on the dataset page: huggingface.co/datasets/materialyze/matpes.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/materialyze/matpes ↗
landing page · from Hugging Face
Documentation and papers
- arXiv:2306.06482 arxiv.org/abs/2306.06482 ↗
publication · from Hugging Face
Catalogue records · 1
- Hub API huggingface.co/api/datasets/materialyze/matpes ↗
metadata API · from Hugging Face
Topics
- From keywords
- Chemistry · Computer Science & AI · Materials Science
- Inferred from text
- Density functional theory 65% · Inorganic chemistry 72% · Tabular 65%
Provenance · 1 source records, 16 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Hugging Face Datasets | materialyze/matpes | 14 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Hugging Face | connector:huggingface@1.0.0 | /gated |
| concepts[field].anzsrc:group:3402 | enrichment · Hugging Face | taxonomy-embedding@1.1.0 | title+keywords+description (72%) |
| concepts[field].local:field:chemistry | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['chemistry'] |
| concepts[field].local:field:computer-science-ai | mapping · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['materials'] |
| concepts[method].local:method:dft | enrichment · Hugging Face | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[modality].hf_modality:tabular | source · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[modality].hf_modality:text | source · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[modality].local:modality:tabular | enrichment · Hugging Face | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[task].hf_task:graph-ml | source · Hugging Face | connector:huggingface@1.0.0 | /tags[task_categories:*] |
| created_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| description | source · Hugging Face | connector:huggingface@1.0.0 | /description |
| license_text | source · Hugging Face | connector:huggingface@1.0.0 | |
| publication_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| title | source · Hugging Face | connector:huggingface@1.0.0 | /id |
| updated_date | source · Hugging Face | connector:huggingface@1.0.0 |