Computational Materials Science(Book)
☆116Jan 19, 2026Updated last month
Alternatives and similar repositories for CompMatBook
Users that are interested in CompMatBook are comparing it to the libraries listed below
Sorting:
- XMU Chenglab Wiki☆99Jul 7, 2025Updated 7 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☆30Jul 24, 2025Updated 7 months ago
- A python interface of NEP☆68Oct 27, 2025Updated 4 months ago
- ☆32Nov 10, 2023Updated 2 years ago
- ☆16Feb 10, 2023Updated 3 years ago
- A Python package for manipulating atomistic data of software in computational science☆244Updated this week
- Sample codes for my book on molecular dynamics simulation☆282Jan 26, 2026Updated last month
- ☆77Apr 16, 2025Updated 10 months ago
- Pragmatic scripts to plot and process VASP output, mostly for MD.☆12Oct 15, 2020Updated 5 years ago
- ☆24Jan 22, 2026Updated last month
- A GUI program for plotting Minimal energy path on potential energy surface.☆42Jan 18, 2021Updated 5 years ago
- Tutorials for Quantum Espresso☆26Aug 18, 2022Updated 3 years ago
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- A Phase Field Simulation of Grain Growth and Second Phase Particles Precipitation☆13Sep 5, 2021Updated 4 years ago
- Automated DFT Input File Generator using wxDragon☆15Sep 21, 2023Updated 2 years ago
- Graphics Processing Units Molecular Dynamics☆732Updated this week
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated this week
- An open project initiated by the DeepModeling community focused on constructing intelligent agents for scientific research. It is committ…☆37Jul 24, 2025Updated 7 months ago
- Useful scripts for VASP☆200Dec 28, 2021Updated 4 years ago
- ☆16Nov 20, 2025Updated 3 months ago
- microkinetic model of chemical reaction, 微观动力学模型总结☆15Sep 17, 2025Updated 5 months ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm☆14May 5, 2025Updated 9 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 3 years ago
- ☆11Oct 18, 2019Updated 6 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 11 months ago
- ☆13Jan 14, 2026Updated last month
- 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
- kmc simulation of vacancy-dumbbell transition for BCC lattice.☆12Aug 20, 2025Updated 6 months ago
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆92Feb 17, 2026Updated last week
- ☆64Oct 8, 2024Updated last year
- vasp calculation flow☆22Sep 24, 2023Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 4 months ago
- Code for the paper: Phase-Field Finite Deformation Fracture with an Effective Energy for Regularized Cracks.☆18Apr 30, 2024Updated last year
- A tool for finding optimized SQS structures tool written in C++☆64Dec 16, 2025Updated 2 months ago
- 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，…☆66Aug 27, 2021Updated 4 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago