mushroomfire / mdapyLinks
A simple and fast python library to handle the data generated from molecular dynamics simulations
☆92Updated this week
Alternatives and similar repositories for mdapy
Users that are interested in mdapy are comparing it to the libraries listed below
Sorting:
- LAMMPS tutorials for both beginners and advanced users☆134Updated 4 months ago
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 4 years ago
- Python interface for VASP☆90Updated this week
- A grain boundary generation code☆81Updated 2 years ago
- Required LAMMPS and MATLAB files for several molecular dynamics simulations.☆44Updated 4 years ago
- LAMMPS input from lammpstutorials.github.io☆58Updated 4 months ago
- Some scripting tools used for lammps input or output☆63Updated 8 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Updated 3 months ago
- Examples demonstrating how to reproduce the results in the paper.☆70Updated last year
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆79Updated 3 months ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Constant potential method in LAMMPS☆52Updated 2 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆70Updated last year
- Python Cp2k interface☆100Updated 3 years ago
- ☆113Updated 3 years ago
- VSCODE extension for language support of LAMMPS scripts☆53Updated last month
- ☆39Updated 3 months ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆50Updated 8 months ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆66Updated last month
- 1D density functional theory code in Python☆140Updated 2 years ago
- cp2k postprocessing tools☆76Updated last month
- Python scripts for dealing with molecular dynamics script for LAMMPS☆18Updated 3 years ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆105Updated last year
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- Materials science with Python at the atomic-scale☆229Updated last week
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Updated 2 months ago
- Massively parallel vibrational mode calculator.☆23Updated last year
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆112Updated this week
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated this week