kcl-tscm / mffLinks
A Python package for building nonparametric force fields from machine learning
☆16Updated 5 years ago
Alternatives and similar repositories for mff
Users that are interested in mff are comparing it to the libraries listed below
Sorting:
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 4 months ago
- ☆23Updated 2 years ago
- python workflow toolkit☆43Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆20Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- ☆17Updated 4 years ago
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆15Updated 3 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆23Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 2 weeks ago
- Machine Learning Interatomic Potentials with the Atomic Cluster Expansion☆63Updated 3 weeks ago
- ☆11Updated last year
- MACE_Osaka24 models☆20Updated 10 months ago
- ☆34Updated last year
- ☆12Updated last year
- ☆27Updated 2 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- graph2mat: Graph to matrix conversion☆16Updated 2 weeks ago
- An interactive structure viewer alongside its simulated diffraction pattern☆19Updated 2 weeks ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆48Updated last month
- Ewald summation program for computing the long range Coulomb interactions in 3D Periodic systems☆17Updated 8 years ago
- Tools to interface ChIMES with various external codes.☆22Updated 2 months ago
- ☆21Updated 6 years ago
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Computing representations for atomistic machine learning☆74Updated 2 weeks ago