jayoswald / ibi-coarse-grainingLinks
A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.
☆12Updated 10 years ago
Alternatives and similar repositories for ibi-coarse-graining
Users that are interested in ibi-coarse-graining are comparing it to the libraries listed below
Sorting:
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Constant potential method in LAMMPS☆53Updated 2 years ago
- A grain boundary generation code☆79Updated 2 years ago
- ☆112Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆20Updated 8 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆56Updated 6 years ago
- potfit force-matching code☆42Updated last year
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- ☆39Updated 2 months ago
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- Some scripting tools used for lammps input or output☆62Updated 8 months ago
- generator of simple atomistic models☆28Updated 7 years ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 2 months ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆32Updated 6 years ago
- Phonon anharmonicity analysis from molecular dynamics☆135Updated 3 months ago
- Postprocessing of Lammps outfile to analyze ReaxFF dyanamics data☆13Updated 6 years ago
- Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.☆24Updated 6 months ago
- Gromacs to Lammps simulation converter☆87Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆127Updated 6 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆49Updated 7 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆63Updated 6 years ago
- ☆45Updated 7 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆18Updated 3 years ago
- A python interface of NEP☆68Updated 2 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- Object-oriented microkinetic modeling package using ASE☆21Updated 2 years ago
- The Materials Project Workshop Curriculum☆116Updated 2 years ago