ICAMS / grace-tensorpotential
GRACE models and gracemaker (as implemented in TensorPotential package)
☆56Updated last week
Alternatives and similar repositories for grace-tensorpotential:
Users that are interested in grace-tensorpotential are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated this week
- ☆67Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- Active Learning for Machine Learning Potentials☆54Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆44Updated this week
- ☆81Updated 4 months ago
- ☆25Updated 11 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 10 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆28Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆35Updated 3 weeks ago
- python workflow toolkit☆37Updated last month
- Phonons from ML force fields☆18Updated this week
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆47Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆24Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- ☆29Updated 3 months ago
- ☆66Updated last year
- A foundational potential energy dataset for materials☆29Updated 2 weeks ago
- A... M... L...☆47Updated 3 years ago
- ☆9Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated last month
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 8 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 2 months ago
- ☆21Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month