velocirobbie / make-graphiticsLinks
☆46Updated 5 years ago
Alternatives and similar repositories for make-graphitics
Users that are interested in make-graphitics are comparing it to the libraries listed below
Sorting:
- ☆30Updated 3 years ago
- Code and examples to compute IR spectra from normal mode analysis☆15Updated 3 years ago
- ☆51Updated 3 weeks ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆72Updated 3 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
- Personal functions for making Pyplot Python figures☆20Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Updated 5 months ago
- updated constant potential plugin for LAMMPS☆39Updated 3 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Updated last week
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- CmuMD implementation for PLUMED2☆22Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆41Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- A... M... L...☆52Updated 3 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Tool for finding atomic environments in crystal structures☆23Updated 8 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- A GUI program for plotting Minimal energy path on potential energy surface.☆41Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Tutorials on CP2K calculations☆62Updated 4 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last month
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆19Updated last year
- Convert PDB files to LAMMPS data and force field files.☆19Updated 8 years ago
- ☆73Updated 2 years ago
- A Set of Tutorials for the LAMMPS Simulation Package☆39Updated 4 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago