README.md

metadata

license: bsd-3-clause
task_categories:
  - graph-ml
language:
  - en
tags:
  - chemistry
  - materials
size_categories:
  - 100K<n<1M
dataset_info:
  config_name: default
  features:
    - name: nsites
      dtype: int32
    - name: elements
      sequence: string
    - name: nelements
      dtype: int32
    - name: composition
      sequence:
        - name: element
          dtype: string
        - name: amount
          dtype: float64
    - name: composition_reduced
      sequence:
        - name: element
          dtype: string
        - name: amount
          dtype: float64
    - name: formula_pretty
      dtype: string
    - name: formula_anonymous
      dtype: string
    - name: chemsys
      dtype: string
    - name: volume
      dtype: float64
    - name: density
      dtype: float64
    - name: density_atomic
      dtype: float64
    - name: symmetry
      struct:
        - name: crystal_system
          dtype: string
        - name: symbol
          dtype: string
        - name: number
          dtype: int32
        - name: point_group
          dtype: string
        - name: symprec
          dtype: float64
        - name: angle_tolerance
          dtype: float64
        - name: version
          dtype: string
    - name: structure
      struct:
        - name: '@module'
          dtype: string
        - name: '@class'
          dtype: string
        - name: charge
          dtype: float64
        - name: lattice
          struct:
            - name: matrix
              sequence:
                sequence: float64
            - name: pbc
              sequence: bool
            - name: a
              dtype: float64
            - name: b
              dtype: float64
            - name: c
              dtype: float64
            - name: alpha
              dtype: float64
            - name: beta
              dtype: float64
            - name: gamma
              dtype: float64
            - name: volume
              dtype: float64
        - name: properties
          dtype: string
        - name: sites
          sequence:
            - name: species
              sequence:
                - name: element
                  dtype: string
                - name: occu
                  dtype: float64
            - name: abc
              sequence: float64
            - name: properties
              struct:
                - name: magmom
                  dtype: float64
            - name: label
              dtype: string
            - name: xyz
              sequence: float64
    - name: energy
      dtype: float64
    - name: forces
      sequence:
        sequence: float64
    - name: stress
      sequence: float64
    - name: matpes_id
      dtype: string
    - name: bandgap
      dtype: float64
    - name: functional
      dtype: string
    - name: formation_energy_per_atom
      dtype: float64
    - name: cohesive_energy_per_atom
      dtype: float64
    - name: abs_forces
      sequence: float64
    - name: bader_charges
      sequence: float64
    - name: bader_magmoms
      sequence: float64
    - name: provenance
      struct:
        - name: original_mp_id
          dtype: string
        - name: materials_project_version
          dtype: string
        - name: md_ensemble
          dtype: string
        - name: md_temperature
          dtype: float64
        - name: md_pressure
          dtype: float64
        - name: md_step
          dtype: int32
        - name: mlip_name
          dtype: string
configs:
  - config_name: pbe
    data_files:
      - split: train
        path: MatPES-PBE-2025.2.json
  - config_name: r2scan
    data_files:
      - split: train
        path: MatPES-R2SCAN-2025.2.json
  - config_name: pbe-2025.2
    data_files: MatPES-PBE-2025.2.json
  - config_name: r2scan-2025.2
    data_files: MatPES-R2SCAN-2025.2.json
  - config_name: pbe-2025.1
    data_files: MatPES-PBE-2025.1.json
  - config_name: r2scan-2025.1
    data_files: MatPES-R2SCAN-2025.1.json
  - config_name: pbe-atoms
    data_files: MatPES-PBE-atoms.json
  - config_name: r2scan-atoms
    data_files: MatPES-R2SCAN-atoms.json
papers:
  - 2503.0407

Dataset Description

• Homepage: matpes.ai
• Paper: A Foundational Potential Energy Surface Dataset for Materials
• Leaderboard: MatCalc-Benchmark
• Point of Contact: Materialyze

Dataset 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.

1. Accuracy. MatPES is computed using static DFT calculations with stringent converegence criteria. Please refer to the MatPESStaticSet in [pymatgen] for details.
2. Comprehensiveness. MatPES structures are sampled using a 2-stage version of DImensionality-Reduced Encoded Clusters with sTratified DIRECT sampling from a greatly expanded configuration of MD structures.
3. Quality. MatPES includes computed data from the PBE functional, as well as the high fidelity r2SCAN meta-GGA functional with improved description across diverse bonding and chemistries.

The initial v2025.1 release comprises ~400,000 structures from 300K MD simulations. This dataset is much smaller than other PES datasets in the literature and yet achieves comparable or, in some cases, improved performance and reliability on trained FPs.

MatPES is part of the MatML ecosystem, which includes the MatGL (Materials Graph Library) and maml (MAterials Machine Learning) packages, the MatPES (Materials Potential Energy Surface) dataset, and the MatCalc (Materials Calculator).