omoultosEthTuDelft / OCTP
On-the-fly calculation of Transport Properties
☆25Updated last year
Alternatives and similar repositories for OCTP:
Users that are interested in OCTP are comparing it to the libraries listed below
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆34Updated 3 weeks ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆32Updated 3 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆52Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- Constant potential method in LAMMPS☆49Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- ☆43Updated 4 years ago
- ☆37Updated 2 months ago
- A... M... L...☆47Updated 3 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆26Updated 3 years ago
- Tutorial: Crystallization of silicon using enhanced sampling simulations☆18Updated 11 months ago
- ☆67Updated 2 years ago
- VMD plugin for manipulating topology information☆36Updated 2 weeks ago
- Examples demonstrating how to reproduce the results in the paper.☆56Updated 6 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last week
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆36Updated last year
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 6 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- Object-oriented microkinetic modeling package using ASE☆21Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Python tools to handle CP2K output files☆39Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆87Updated 3 weeks ago
- LAMMPS tutorials for both beginners and advanced users: the article☆21Updated 3 weeks ago