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☆70Updated 8 months ago
- python workflow toolkit☆43Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Pretrained model for molecular wavefunctions☆55Updated 3 weeks ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 9 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Updated 2 years ago
- ☆23Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆41Updated this week
- Sparse Gaussian Process Potentials☆28Updated 4 months ago
- Compute neighbor lists for atomistic systems☆73Updated this week
- MBX is an energy and force calculator for data-driven many-body simulations.☆46Updated this week
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- Computing representations for atomistic machine learning☆76Updated last week
- Tools to interface ChIMES with various external codes.☆25Updated last week
- graph2mat: Graph to matrix conversion☆19Updated 3 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- ☆17Updated 5 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Updated 3 weeks ago
- ☆11Updated last year
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆91Updated 3 weeks ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated 3 months ago
- ☆101Updated last year
- ☆33Updated 2 years ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Updated last year