Computational Materials Science(Book)
☆136May 9, 2026Updated 5 months ago
Alternatives and similar repositories for CompMatBook
Users that are interested in CompMatBook are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Linear Response Method for Calculating U Values in VASP☆35Jul 24, 2025Updated last year
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 3 years ago
- A python interface of NEP☆71Oct 27, 2025Updated last year
- ☆33Nov 10, 2023Updated 2 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆65May 30, 2019Updated 7 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆14May 1, 2026Updated 6 months ago
- XMU Chenglab Wiki☆110Sep 28, 2026Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt☆124Mar 2, 2026Updated 8 months ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- A Python package for manipulating atomistic data of software in computational science☆255Updated this week
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆16Updated this week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Python scripts for generating moiré lattices in twisted bilayer 2D materials and creating TMDC nanotubes.☆11Oct 13, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- SimplySQS: An interactive interface for preparing and analyzing files for generation of special quasirandom structures (SQSs) using ATAT …☆22Oct 9, 2026Updated 3 weeks ago
- A Phase Field Simulation of Grain Growth and Second Phase Particles Precipitation☆13Sep 5, 2021Updated 5 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆12Apr 11, 2021Updated 5 years ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆13May 5, 2025Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- vasp calculation flow☆22Sep 24, 2023Updated 3 years ago
- An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, etc.☆12Updated this week
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A Toolkit for GPUMD&NEP☆192Updated this week
- Useful scripts for VASP☆207Dec 28, 2021Updated 4 years ago
- Sample codes for my book on molecular dynamics simulation☆297Jan 26, 2026Updated 9 months ago
- ☆14Dec 14, 2024Updated last year
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆107Updated this week
- casm powered utility to create gamma surfaces, UBER curves, and twisted bilayers along crystal planes.☆23Dec 5, 2020Updated 5 years ago
- ☆15Apr 9, 2025Updated last year
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆31Jan 21, 2021Updated 5 years ago
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆26Jun 18, 2026Updated 4 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Phase Field Zener Pinning Solidification PRISMS-PF Model☆10Jul 29, 2022Updated 4 years ago
- ☆29Nov 3, 2025Updated 11 months ago
- microkinetic model of chemical reaction, 微观动力学模型总结☆17Sep 17, 2025Updated last year
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,…☆69Aug 27, 2021Updated 5 years ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆22Oct 16, 2026Updated 2 weeks ago
- Active learning for Record-Setting Alloy☆19Apr 26, 2025Updated last year
- Graphics Processing Units Molecular Dynamics☆861Updated this week