henriasv / lammps-logfile
Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.
☆58Updated 2 months ago
Alternatives and similar repositories for lammps-logfile:
Users that are interested in lammps-logfile are comparing it to the libraries listed below
- Examples demonstrating how to reproduce the results in the paper.☆54Updated 4 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A... M... L...☆47Updated 3 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- ☆77Updated 3 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- ☆35Updated last month
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated 3 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆51Updated last year
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- ☆29Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆71Updated this week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆63Updated this week
- ☆42Updated 4 years ago
- ☆66Updated last year
- On-the-fly calculation of Transport Properties☆23Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 2 weeks ago
- ☆107Updated 2 years ago
- Python tools to handle CP2K output files☆38Updated this week
- A grain boundary generation code☆63Updated last year
- ☆27Updated 2 years ago
- Tutorials on CP2K calculations☆48Updated 3 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆51Updated this week
- Constant potential method in LAMMPS☆49Updated last year