ICAMS / grace-tensorpotentialLinks
GRACE models and gracemaker (as implemented in TensorPotential package)
☆71Updated last week
Alternatives and similar repositories for grace-tensorpotential
Users that are interested in grace-tensorpotential are comparing it to the libraries listed below
Sorting:
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- ☆90Updated last week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆80Updated 2 weeks ago
- ☆93Updated 9 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- A python library for calculating materials properties from the PES☆117Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- A foundational potential energy dataset for materials☆40Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆60Updated 3 weeks ago
- Python library for the construction of porous materials using topology and building blocks.☆72Updated 3 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 3 weeks ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆48Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- ☆30Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆57Updated 2 months ago
- ☆67Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆113Updated 10 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆65Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆57Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- train and use graph-based ML models of potential energy surfaces☆106Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆63Updated last month
- A... M... L...☆50Updated 3 years ago
- ☆13Updated 2 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month