Computational Materials Science(Book)
☆118Mar 13, 2026Updated last week
Alternatives and similar repositories for CompMatBook
Users that are interested in CompMatBook are comparing it to the libraries listed below
Sorting:
- ☆32Nov 10, 2023Updated 2 years ago
- XMU Chenglab Wiki☆100Jul 7, 2025Updated 8 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64May 30, 2019Updated 6 years ago
- Linear Response Method for Calculating U Values in VASP☆31Jul 24, 2025Updated 7 months ago
- A Phase Field Simulation of Grain Growth and Second Phase Particles Precipitation☆13Sep 5, 2021Updated 4 years ago
- An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committ…☆38Jul 24, 2025Updated 7 months ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated 10 months ago
- A python interface of NEP☆69Oct 27, 2025Updated 4 months ago
- MCP tools to connect LLMs and ABACUS jobs☆19Mar 13, 2026Updated last week
- ☆65Oct 8, 2024Updated last year
- ☆78Apr 16, 2025Updated 11 months ago
- Code for the paper: Phase-Field Finite Deformation Fracture with an Effective Energy for Regularized Cracks.☆18Apr 30, 2024Updated last year
- microkinetic model of chemical reaction, 微观动力学模型总结☆16Sep 17, 2025Updated 6 months ago
- A Python package for manipulating atomistic data of software in computational science☆245Updated this week
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- Software Framework for MOdelling of morphology DEvelopment of micro- and NAnostructures (MoDeNa)☆20May 11, 2022Updated 3 years ago
- ☆16Nov 20, 2025Updated 4 months ago
- Sample codes for my book on molecular dynamics simulation☆284Jan 26, 2026Updated last month
- Graphics Processing Units Molecular Dynamics☆739Updated this week
- This repository contains scripts for the batch generation of polycrystalline RVE models and finite element analysis operations. These scr…☆28Apr 26, 2025Updated 10 months ago
- ☆16Feb 10, 2023Updated 3 years ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆113Mar 15, 2026Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆42Jan 18, 2021Updated 5 years ago
- casm powered utility to create gamma surfaces, UBER curves, and twisted bilayers along crystal planes.☆23Dec 5, 2020Updated 5 years ago
- Useful scripts for VASP☆201Dec 28, 2021Updated 4 years ago
- Python interface for VASP☆92Mar 11, 2026Updated last week
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- Xlink is a Python script that uses Gromacs to automatically perfom simulation crosslinking and generate atomistic model of aromatic polya…☆16Jul 8, 2023Updated 2 years ago
- Extending and Modifying LAMMPS Writing Your Own Source Code, published by Packt☆114Mar 2, 2026Updated 3 weeks ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Legacy crystal plasticity UMAT for Abaqus☆25Jul 26, 2023Updated 2 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆97Updated this week
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Phonon anharmonicity analysis from molecular dynamics☆137Oct 2, 2025Updated 5 months ago
- 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
- ☆11Oct 18, 2019Updated 6 years ago
- add the influence of external field to REANN model☆26Sep 20, 2024Updated last year
- MatPFF: Matlab FEM program for phase-field fracture (AT1/2, PFCZM) simulation☆31Jan 2, 2025Updated last year