ML-Materials-Standards / ml-materials-checklist
☆31Updated 4 months ago
Alternatives and similar repositories for ml-materials-checklist:
Users that are interested in ml-materials-checklist are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated this week
- python workflow toolkit☆37Updated 3 weeks ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆16Updated 4 months ago
- ☆24Updated 10 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆48Updated this week
- ☆20Updated 11 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months ago
- Code for automated fitting of machine learned interatomic potentials.☆71Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆34Updated this week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- LAMMPS tutorials for both beginners and advanced users: the article☆16Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆10Updated this week
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- add the influence of external field to REANN model☆23Updated 5 months ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated last week
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆22Updated last month
- Tools to interface ChIMES with various external codes.☆22Updated 7 months ago
- MACE_Osaka24 models☆14Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- Metadynamics code on the G-space.☆14Updated 2 years ago
- ☆62Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year