lammpstutorials / lammpstutorials-article
LAMMPS tutorials for both beginners and advanced users: the article
☆21Updated 3 weeks ago
Alternatives and similar repositories for lammpstutorials-article:
Users that are interested in lammpstutorials-article are comparing it to the libraries listed below
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last week
- ☆43Updated 4 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- Tool for finding atomic environments in crystal structures☆21Updated 10 months ago
- On-the-fly calculation of Transport Properties☆25Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆51Updated 2 years ago
- ☆16Updated 3 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆38Updated last week
- Convert files from the ATB repository to LAMMPS format☆19Updated 6 months ago
- ☆32Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 7 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last month
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆18Updated 4 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆13Updated 4 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆27Updated 2 years ago
- New version of dft-book for Quantum Espresso☆44Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- NIST Interatomic Potential Repository property calculation tools☆12Updated 3 weeks ago
- Tools to interface ChIMES with various external codes.☆22Updated 8 months ago
- Grand canonical optimization of grain boundary phases.☆19Updated this week
- Tools for machine learnt interatomic potentials☆28Updated last week
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆35Updated this week