ChengUCB / lesLinks
☆24Updated 2 weeks ago
Alternatives and similar repositories for les
Users that are interested in les are comparing it to the libraries listed below
Sorting:
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 9 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- ☆21Updated last year
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- dataset augmentation for atomistic machine learning☆20Updated last month
- MACE_Osaka24 models☆17Updated 8 months ago
- ☆28Updated last month
- Reproduction of CGCNN for predicting material properties☆22Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆62Updated 2 weeks ago
- ML potentials via transfer learning☆18Updated this week
- Tools for machine learnt interatomic potentials☆33Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated 11 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆57Updated this week
- Compute neighbor lists for atomistic systems☆58Updated last week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆29Updated 4 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 9 months ago
- Active Learning for Machine Learning Potentials☆56Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- python workflow toolkit☆42Updated last week
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 11 months ago
- ☆28Updated last month
- Phonons from ML force fields☆23Updated last month
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 months ago