WMD-group / MLFFLinks
A collection of files related to machine learning force fields
☆23Updated 2 years ago
Alternatives and similar repositories for MLFF
Users that are interested in MLFF are comparing it to the libraries listed below
Sorting:
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated 2 months ago
- Phonons from ML force fields☆23Updated 5 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last week
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 3 months ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- zeo++ fork of the LSMO☆21Updated 3 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Tools for machine learnt interatomic potentials☆41Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- materials science related animations☆13Updated 11 months ago
- ☆33Updated last week
- Quick tools for materials chemistry☆19Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 5 months ago
- ☆28Updated 5 months ago
- ☆12Updated last month
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 4 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated last month
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated 2 weeks ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Alchemical machine learning interatomic potentials☆32Updated last year