LonxunQuantum / PWMLFF
☆16Updated 2 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☆21Updated 7 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- A Python package for enhancing VASP AIMD simulations and analysis☆12Updated last week
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated last month
- Phonons from ML force fields☆20Updated last month
- ☆16Updated 3 years ago
- ☆20Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated this week
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- This GitHub repository contains additional information supporting published manuscripts☆17Updated 8 months ago
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated last month
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆28Updated 2 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- Tutorials related to GPUMD☆18Updated 2 weeks ago
- An interactive viewer☆14Updated 4 years ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 months ago
- ☆19Updated 4 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 6 months ago
- Reproduction of CGCNN with fine-tuning for predicting material properties☆15Updated this week
- ☆39Updated 7 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago