Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.
☆13Nov 15, 2023Updated 2 years ago
Alternatives and similar repositories for VASP-MXenes
Users that are interested in VASP-MXenes are comparing it to the libraries listed below
Sorting:
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- ☆16Dec 17, 2024Updated last year
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 3 months ago
- CmuMD implementation for PLUMED2☆22Aug 4, 2023Updated 2 years ago
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- This package makes it easier for you to draw beautiful ternary diagram without pymatgen.☆21Feb 17, 2025Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 6 months ago
- Some useful vasp scripts and tools☆22Dec 7, 2019Updated 6 years ago
- Some examples of using pymatgen code☆23Sep 20, 2024Updated last year
- An application for designing Al-Fe-Co-Cr-Ni high-entropy alloys by combining first-principles calculations and machine learning.☆28Nov 17, 2025Updated 3 months ago
- Band structure unfolding made easy!☆61Mar 1, 2026Updated last week
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆27Sep 13, 2021Updated 4 years ago
- A software for automating materials science computations☆33Oct 22, 2025Updated 4 months ago
- A simple way to calculate Gibbs free energy from Vasp calculations☆61Mar 6, 2025Updated last year
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆30May 22, 2023Updated 2 years ago
- Chemical Engineering at UP LaTeX templates☆10Sep 12, 2021Updated 4 years ago
- ☆12Nov 8, 2025Updated 4 months ago
- 单纯形法,运输问题的Python简单实现。最优化方法课程作业,设计一个可以运行的平台软件,可以选择单纯形、运输问题求解。☆14Jan 5, 2021Updated 5 years ago
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆36Apr 19, 2024Updated last year
- ☆38Dec 16, 2021Updated 4 years ago
- On-the-fly calculation of Transport Properties☆28Jun 19, 2023Updated 2 years ago
- 量子力学趣味简史☆10Jul 16, 2020Updated 5 years ago
- Etomica is a molecular simulation framework written in Java, developed at the Department of Chemical & Biological Engineering at the Uni…☆16Mar 1, 2026Updated last week
- Utility scripts and programs for VASP calculations☆20Feb 16, 2026Updated 2 weeks ago
- A collection of tools for pre-processing, simulating, and post-processing vascular fluid-structure-interaction problems☆15Dec 15, 2025Updated 2 months ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Nov 12, 2021Updated 4 years ago
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 4 years ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Dec 26, 2022Updated 3 years ago
- High Entropy Alloys (HEAs) are multi-chemical elements alloys with exceptional physical properties. HEAs have sparked the interest in eng…☆11Jan 2, 2022Updated 4 years ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Gallery of applications built using bqplot and widget libraries like ipywidgets, ipydatagrid etc.☆11Feb 1, 2023Updated 3 years ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 2 months ago
- ☆12Sep 24, 2024Updated last year