XuhaoWan / HEA-LM
☆19Updated 2 years ago
Alternatives and similar repositories for HEA-LM:
Users that are interested in HEA-LM are comparing it to the libraries listed below
- ☆19Updated 5 months ago
- ☆18Updated 3 years ago
- ☆25Updated 3 years ago
- ☆232Updated last year
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆13Updated 4 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- Ferroelectric/Ferroelastic domain wall builder☆17Updated 6 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- 适用于多孔材料吸附性质模拟软件——RASPA的脚本工具集合,可用于并行计算等温线、高通量模拟,zeo++参数自动化计算、批量结果分析等。A collection of scripting tools for RASPA, which can be used for para…☆48Updated 3 weeks ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆50Updated last month
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆37Updated this week
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆23Updated 2 weeks ago
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆23Updated 4 years ago
- GPUMD and LAMMPS helper functions for thermal computations☆25Updated 2 years ago
- ☆50Updated 2 years ago
- Some scripts for gpumd and nep☆29Updated this week
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated 2 months ago
- Generate random alloys and compute various properties☆53Updated 4 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated 2 months ago
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆27Updated 4 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated last year
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆24Updated 4 years ago
- some toolkits for VASP☆29Updated 3 years ago
- ☆25Updated 2 years ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆75Updated 3 weeks ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆60Updated 5 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 3 years ago
- Some scripts for gpumd and nep☆19Updated 6 months ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year