velocirobbie / make-graphiticsLinks
☆45Updated 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 2 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Personal functions for making Pyplot Python figures☆18Updated 10 months ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆28Updated 4 years ago
- ☆42Updated last month
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆60Updated last month
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 10 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated last year
- Constant potential method in LAMMPS☆51Updated 2 years ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last week
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 8 months ago
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆23Updated 5 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last month
- CmuMD implementation for PLUMED2☆19Updated 2 years ago
- Tutorials on CP2K calculations☆54Updated 3 years ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 8 years ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 5 months ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- A... M... L...☆50Updated 3 years ago
- Convert files from the ATB repository to LAMMPS format☆22Updated last month
- Tutorials showcasing various capabilities of Libra☆23Updated last week
- LAMMPS tutorials for both beginners and advanced users: the article☆27Updated 2 weeks ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 3 years ago