brucefan1983 / NEP_CPULinks
CPU version of NEP
☆66Updated 3 weeks ago
Alternatives and similar repositories for NEP_CPU
Users that are interested in NEP_CPU are comparing it to the libraries listed below
Sorting:
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆56Updated this week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆51Updated last week
- A Toolkit for GPUMD&NEP☆26Updated this week
- Some scripts for gpumd and nep☆32Updated this week
- A python interface of NEP☆54Updated 5 months ago
- Some examples of GPUMD☆22Updated last year
- Some scripts for gpumd and nep☆20Updated 7 months ago
- A Python interface for GPUMD☆30Updated 2 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- Visualizing lattice vibration information from phonon dispersion to atoms (For GPUMD)☆29Updated last year
- ☆11Updated last month
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- Tutorials on atomic simulations related to my research☆27Updated 2 years ago
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆34Updated 3 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆126Updated 6 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Anharmonic Lattice Dynamics☆132Updated last week
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆21Updated last week
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 6 years ago
- Defect structure-searching employing chemically-guided bond distortions☆93Updated 3 weeks ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 5 months ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆29Updated 5 months ago
- Fix lattice component(s) during relaxation in VASP☆117Updated 3 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆41Updated 4 months ago
- LAMMPS interface for phonon calculations using phonopy☆87Updated 9 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated 3 weeks ago
- ☆26Updated 2 years ago
- ☆48Updated last month