sekocha / lammps-polymlp-packageLinks
A user package of LAMMPS software enabling simulations using linearized machine learning potentials
☆8Updated 5 months ago
Alternatives and similar repositories for lammps-polymlp-package
Users that are interested in lammps-polymlp-package are comparing it to the libraries listed below
Sorting:
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Some ongoing projects in Zhu's group☆28Updated last year
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 6 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆19Updated 7 months ago
- ☆23Updated last year
- ☆11Updated 5 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last week
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 3 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 6 months ago
- TDEP Tutorials☆32Updated 2 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆50Updated last week
- A general parser for VASP☆13Updated last week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 3 weeks ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- Calculates the pair distribution function (PDF) of a POSCAR file.☆12Updated 9 years ago
- Visualizations☆14Updated 3 years ago
- VASP Integrated Supporting Environment☆23Updated last month
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 4 years ago
- Quick tools for materials chemistry☆17Updated last year
- cif2cell compatible with Python 3+☆12Updated 2 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆16Updated 3 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated last week
- Python program for analyzing the output files of phonopy.☆14Updated 3 years ago
- Geometric analysis of crystal structures☆15Updated 3 years ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Random symmetric initialization of crystals☆22Updated 7 years ago