XuhaoWan / HEA-LM
☆18Updated last year
Related projects: ⓘ
- ☆19Updated 2 years ago
- ☆18Updated 2 years ago
- ☆25Updated 2 years ago
- ☆238Updated 4 months 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…☆45Updated last year
- Microkinetic models for electrochemical CO stripping and hydrogen oxidation☆11Updated 3 years ago
- ☆24Updated last year
- Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP☆22Updated 4 years ago
- ASE interface for fully constant potential with VASP☆23Updated last month
- Ferroelectric/Ferroelastic domain wall builder☆15Updated 3 weeks ago
- A VASP calculation monitor. Written in Rust☆19Updated this week
- Allen-Feldman thermal conductivity compatible to GULP implementation☆17Updated 5 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆49Updated 2 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆41Updated last month
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆25Updated 10 months ago
- ☆22Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆29Updated 2 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆21Updated 2 years ago
- 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
- Visualize vibrational modes from VASP calculations☆35Updated last year
- ☆40Updated 6 years ago
- ☆44Updated 2 years ago
- vasp calculation flow☆19Updated 11 months ago
- ☆17Updated 5 years ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆13Updated 2 weeks ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆14Updated 5 years ago
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆25Updated last month
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆28Updated 5 months ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆16Updated 2 weeks ago