A python interface of NEP
☆68Oct 27, 2025Updated 4 months ago
Alternatives and similar repositories for PyNEP
Users that are interested in PyNEP are comparing it to the libraries listed below
Sorting:
- A Python interface for GPUMD☆33Nov 30, 2022Updated 3 years ago
- Tutorials on atomic simulations related to my research☆31Jun 30, 2022Updated 3 years ago
- ☆20Apr 5, 2025Updated 10 months ago
- CPU version of NEP☆91Jan 25, 2026Updated last month
- Graphics Processing Units Molecular Dynamics☆729Updated this week
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆41Jan 16, 2026Updated last month
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆112Updated this week
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 3 months ago
- Some examples of GPUMD☆23May 15, 2024Updated last year
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 5 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 3 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆51Feb 2, 2026Updated 3 weeks ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆65Updated this week
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- Anharmonic Lattice Dynamics☆170Updated this week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Dec 5, 2025Updated 2 months ago
- A Toolkit for GPUMD&NEP☆106Feb 3, 2026Updated 3 weeks ago
- potfit force-matching code☆42Feb 21, 2024Updated 2 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆33Dec 13, 2024Updated last year
- ☆12Apr 9, 2025Updated 10 months ago
- ☆13Dec 14, 2024Updated last year
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆32Sep 24, 2025Updated 5 months ago
- ☆11Dec 19, 2016Updated 9 years ago
- ☆10Aug 30, 2023Updated 2 years ago
- a python package for simulation☆26Dec 9, 2024Updated last year
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Python toolkit for molecular dynamics analysis☆34Jan 26, 2026Updated last month
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆58Sep 25, 2023Updated 2 years ago
- Tools for phase field crystal modeling of two-dimensional materials.☆19Oct 27, 2019Updated 6 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Phonon anharmonicity analysis from molecular dynamics☆136Oct 2, 2025Updated 4 months ago
- Sample codes for my book on molecular dynamics simulation☆282Jan 26, 2026Updated last month
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Dec 17, 2025Updated 2 months ago
- Metadynamics code on the G-space.☆15Jan 14, 2026Updated last month
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago