amirhajibabaei / AutoForceLinks
Sparse Gaussian Process Potentials
☆27Updated last week
Alternatives and similar repositories for AutoForce
Users that are interested in AutoForce are comparing it to the libraries listed below
Sorting:
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated last week
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated 3 months ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- python workflow toolkit☆43Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- ☆34Updated 11 months ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- Tracking citations of atomistic simulation engines☆24Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last week
- Training and evaluating machine learning models for atomistic systems.☆43Updated this week
- ☆69Updated 2 years ago
- ☆21Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆27Updated 2 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆68Updated 3 weeks ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- high dimensional neural network potential☆22Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- ☆26Updated last month
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago