CASTEPconv, a tool to automate convergence calculations with CASTEP
☆14Aug 9, 2021Updated 4 years ago
Alternatives and similar repositories for castepconv
Users that are interested in castepconv are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆41Updated this week
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆27Updated this week
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.☆13May 29, 2022Updated 3 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Mar 3, 2010Updated 16 years ago
- Python scripts for plot band structure from Quantum Espresso (pwscf) bands.x output files☆21May 17, 2024Updated last year
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Mar 5, 2024Updated 2 years ago
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 2 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 5 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆116Mar 9, 2026Updated 2 weeks ago
- Tutorials for Quantum Espresso☆26Aug 18, 2022Updated 3 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆37Dec 17, 2025Updated 3 months ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆62Feb 27, 2026Updated 3 weeks ago
- 《能源环境材料计算模拟方法》学习笔记,包括linux基础命令、pbs作业管理系统、vasp、materials studio等。☆24Mar 13, 2026Updated last week
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 9 years ago
- LigParGen python package version 2.3 (beta)☆13Apr 19, 2025Updated 11 months ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆22Sep 18, 2025Updated 6 months ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- k-Bags Convolutional Neural Network☆11Jun 8, 2025Updated 9 months ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆13Nov 19, 2019Updated 6 years ago
- ☆10Jan 2, 2021Updated 5 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 5 months ago
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆18Jan 18, 2024Updated 2 years ago
- A versatile and interactive package for solving crystal structures from powder diffraction data☆13Dec 16, 2025Updated 3 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- A general linear model for microkinetic catalytic systems.☆10Feb 8, 2023Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- An API btw Quantum ESPRESSO and Python☆20Jan 28, 2022Updated 4 years ago
- A suite of tools for visualizing complex mixture FT-MS data☆22Sep 25, 2020Updated 5 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago