brucefan1983 / Molecular-Dynamics-SimulationLinks
Sample codes for my book on molecular dynamics simulation
☆255Updated 2 weeks ago
Alternatives and similar repositories for Molecular-Dynamics-Simulation
Users that are interested in Molecular-Dynamics-Simulation are comparing it to the libraries listed below
Sorting:
- A Python package for manipulating atomistic data of software in computational science☆220Updated this week
- LAMMPS inputs and data files☆274Updated last year
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆361Updated last week
- Tool to build force field input files for molecular simulation☆182Updated 7 months ago
- automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs☆159Updated 2 years ago
- LAMMPS input from lammpstutorials.github.io☆53Updated last week
- n2p2 - A Neural Network Potential Package☆239Updated 6 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆178Updated last month
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆214Updated last week
- LAMMPS tutorials for both beginners and advanced users☆122Updated last week
- ☆111Updated 2 years ago
- A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies☆302Updated last month
- Gromacs to Lammps simulation converter☆86Updated last year
- cp2k postprocessing tools☆70Updated 4 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 3 years ago
- Computational Materials Science(Book)☆102Updated 9 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆83Updated last week
- Solvation model for the plane wave DFT code VASP.☆162Updated last week
- LAMMPS tutorials for Beginners☆408Updated 2 years ago
- i-PI: a universal force engine☆271Updated this week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆123Updated 2 weeks ago
- Deep neural networks for density functional theory Hamiltonian.☆295Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆149Updated last year
- Some scripting tools used for lammps input or output☆60Updated 4 months ago
- Anharmonic Lattice Dynamics☆163Updated this week
- ☆124Updated 6 years ago
- XMU Chenglab Wiki☆93Updated 3 months ago
- ABACUS开源软件的中文用户文档☆34Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆127Updated last month
- Useful scripts for VASP☆193Updated 3 years ago