sekocha / lammps-polymlp-package
A user package of LAMMPS software enabling simulations using linearized machine learning potentials
☆6Updated 4 months ago
Related projects: ⓘ
- A general parser for VASP☆13Updated this week
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆14Updated 7 months ago
- TDEP Tutorials☆18Updated 10 months ago
- Calculate 3rd order elastic constant.☆12Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆20Updated last year
- ☆14Updated 3 weeks ago
- Python scripts to postprocess Quantum Espresso calclations.☆17Updated 4 years ago
- Random symmetric initialization of crystals☆18Updated 6 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆12Updated 7 months ago
- ☆20Updated last year
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆10Updated 2 years ago
- NIST Interatomic Potential Repository property calculation tools☆9Updated this week
- Collective atomic modulation analysis with irreducible space-group representation☆13Updated 3 weeks ago
- Quick tools for materials chemistry☆13Updated 3 months ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆19Updated 4 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆14Updated 2 years ago
- DFT simulation of He atom☆10Updated 2 years ago
- Unfolding the band structure of a supercell obtained with VASP☆24Updated last year
- ☆15Updated this week
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆12Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆28Updated 9 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆25Updated 3 years ago
- A collection of files related to machine learning force fields☆18Updated 10 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆31Updated 2 months ago
- cif2cell compatible with Python 3+☆11Updated last year
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆14Updated 6 years ago
- ☆11Updated 4 years ago
- ☆16Updated 3 months ago
- This is a GPU optimized version of ShengBTE.☆11Updated last week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆16Updated last year