LonxunQuantum / PWMLFFLinks
☆17Updated 9 months ago
Alternatives and similar repositories for PWMLFF
Users that are interested in PWMLFF are comparing it to the libraries listed below
Sorting:
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Phonons from ML force fields☆23Updated 7 months ago
- ☆13Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- ☆21Updated 4 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Updated last month
- ☆42Updated 2 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆32Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Updated 4 years ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆29Updated 5 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 2 weeks ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17Updated 3 years ago
- ☆22Updated 2 years ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 7 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- ☆73Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆24Updated last year
- ML potentials via transfer learning☆24Updated 2 weeks ago
- high dimensional neural network potential☆23Updated 3 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Updated 2 years ago
- Compressive sensing lattice dynamics☆32Updated 11 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆41Updated 10 months ago
- This GitHub repository contains additional information supporting published manuscripts☆19Updated last year