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Update README.md
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README.md
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@@ -164,23 +164,23 @@ configs:
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- config_name: pbe
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data_files:
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- split: train
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path: MatPES-PBE-2025.2.
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- config_name: r2scan
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data_files:
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- split: train
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path: MatPES-R2SCAN-2025.2.
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- config_name: pbe-2025.2
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data_files: MatPES-PBE-2025.2.
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- config_name: r2scan-2025.2
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data_files: MatPES-R2SCAN-2025.2.
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- config_name: pbe-2025.1
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data_files: MatPES-PBE-2025.1.
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- config_name: r2scan-2025.1
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data_files: MatPES-R2SCAN-2025.1.
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- config_name: pbe-atoms
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data_files: MatPES-PBE-atoms.
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- config_name: r2scan-atoms
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data_files: MatPES-R2SCAN-atoms.
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papers:
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- 2503.04070
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---
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@@ -206,10 +206,12 @@ table. MatPES is an initiative by the [Materialyze] Lab and the [Materials Proj
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3. **Quality.** MatPES includes computed data from the PBE functional, as well as the high fidelity r2SCAN meta-GGA
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functional with improved description across diverse bonding and chemistries.
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The initial v2025.1 release comprises ~400,000 structures from 300K MD simulations.
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than other PES datasets in the literature and yet achieves comparable or, in some cases,
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[improved performance and reliability](http://matpes.ai/benchmarks) on trained FPs.
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MatPES is part of the MatML ecosystem, which includes the [MatGL] (Materials Graph Library) and [maml] (MAterials
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Machine Learning) packages, the [MatPES] (Materials Potential Energy Surface) dataset, and the [MatCalc] (Materials
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Calculator).
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- config_name: pbe
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data_files:
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- split: train
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path: MatPES-PBE-2025.2.jsonl
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- config_name: r2scan
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data_files:
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- split: train
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path: MatPES-R2SCAN-2025.2.jsonl
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- config_name: pbe-2025.2
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data_files: MatPES-PBE-2025.2.jsonl
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- config_name: r2scan-2025.2
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data_files: MatPES-R2SCAN-2025.2.jsonl
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- config_name: pbe-2025.1
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data_files: MatPES-PBE-2025.1.jsonl
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- config_name: r2scan-2025.1
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data_files: MatPES-R2SCAN-2025.1.jsonl
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- config_name: pbe-atoms
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data_files: MatPES-PBE-atoms.jsonl
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- config_name: r2scan-atoms
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data_files: MatPES-R2SCAN-atoms.jsonl
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papers:
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- 2503.04070
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---
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3. **Quality.** MatPES includes computed data from the PBE functional, as well as the high fidelity r2SCAN meta-GGA
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functional with improved description across diverse bonding and chemistries.
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The initial v2025.1 release comprises ~400,000 structures from 300K MD simulations. The v2025.2 removes some duplicate structures and adds charge information.
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This dataset is much smaller than other PES datasets in the literature and yet achieves comparable or, in some cases,
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[improved performance and reliability](http://matpes.ai/benchmarks) on trained FPs.
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The dataset is provided as jsonl files to facilitate memory-efficient streaming. The original json files are retained for backwards compatibility.
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MatPES is part of the MatML ecosystem, which includes the [MatGL] (Materials Graph Library) and [maml] (MAterials
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Machine Learning) packages, the [MatPES] (Materials Potential Energy Surface) dataset, and the [MatCalc] (Materials
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Calculator).
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