atomind-ai / mlip-arenaLinks
Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
☆56Updated this week
Alternatives and similar repositories for mlip-arena
Users that are interested in mlip-arena are comparing it to the libraries listed below
Sorting:
- Compute neighbor lists for atomistic systems☆53Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆29Updated 6 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 5 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆82Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated 3 weeks ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- ☆25Updated last week
- python workflow toolkit☆39Updated 3 months ago
- ☆21Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated 2 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 10 months ago
- MACE_Osaka24 models☆15Updated 5 months ago
- ☆16Updated last week
- ☆21Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆27Updated last month
- MACE-OFF23 models☆34Updated 4 months ago
- Chemical intuition for surface science in a package.☆36Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆41Updated this week
- MLP training for molecular systems☆47Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 7 months ago
- ☆13Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆18Updated 6 months ago
- Collection of tutorials to use the MACE machine learning force field.☆46Updated 8 months ago
- Tools for machine learnt interatomic potentials☆29Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆42Updated last week
- ☆25Updated 7 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated 2 weeks ago
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week