MLFF
Datasets
All datasets matching “MLFF”mlff_distribution_shiftsThis repository provides the benchmark datasets used in the paper "Understanding and Mitigating Distribution Shifts For Machine Learning Force Fields" (https://arxiv.org/abs/2503.08674). Check out the project page: https://tkreiman.github.io/projects/mlff_distribution_shifts/
multi-fidelity-training-mlff
Multi-Fidelity Training of Machine-Learned Force Fields — Dataset
Dataset accompanying the paper
Understanding Multi-Fidelity Training of Machine-Learned Force-Fields.
File Structure
data/
├── data.lmdb # LMDB database with atomic structures and labels
├── metadata.parquet # Lightweight metadata index
├── schema.json # Schema for the metadata
├── {method}_train_{a,b,c,d}.json # Train/validation/test split definitions… See the full description on the dataset page: https://huggingface.co/datasets/microsoft/multi-fidelity-training-mlff.vscf_mlff_dataDatasets used in the paper "Интерполяция ППЭ с помощью машинного обучения для ускорения расчётов негармонических частот колебаний молекул".
Description
vscf_dataset_2_5.xyz is the main dataset used from pretraining and finetuning models, 19 molecules, 65168 points
compare_dataset_OCCO.xyz is the auxillary datased used to select the model architecture from DimeNet and SchNet, 1 molecule, 1042 points
Halide_Perovskite_Ion_Migration_MLFF_positive_iodide_interstitial
Cite this dataset Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF positive iodide interstitial. ColabFit, 2025. https://doi.org/None
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_oef7piahyylc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Halide_Perovskite_Ion_Migration_MLFF_positive_iodide_interstitial.MLFF_CGMD
MLFF_CGMD: coarse-grained polymer MD trajectories
Langevin-dynamics trajectories of single coarse-grained bead-spring polymers
in implicit solvent, generated with LAMMPS (LJ reduced units throughout).
Intended as training data for machine-learned force fields / ML models of
coarse-grained polymer dynamics.
All code, the LAMMPS input script, and the exact sampling configuration used
to generate this dataset are at
github.com/ljding94/MLFF_CGMD.
Repository layout… See the full description on the dataset page: https://huggingface.co/datasets/ljding94/MLFF_CGMD.Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_interstitial
Cite this dataset Tyagi, V., Pols, M., Brocks, G., and Tao, S. Halide Perovskite Ion Migration MLFF neutral iodide interstitial. ColabFit, 2025. https://doi.org/None
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_11usai5qggq2_0
Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/Halide_Perovskite_Ion_Migration_MLFF_neutral_iodide_interstitial.