numat / RASPA2Links
NO LONGER UPDATED. Use the official repository.
☆84Updated 5 years ago
Alternatives and similar repositories for RASPA2
Users that are interested in RASPA2 are comparing it to the libraries listed below
Sorting:
- ☆110Updated 2 years ago
- Constant potential method in LAMMPS☆51Updated 2 years ago
- Python Cp2k interface☆97Updated 3 years ago
- Gromacs to Lammps simulation converter☆83Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Machine Learning Interatomic Potential Predictions☆91Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- potfit force-matching code☆41Updated last year
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆33Updated last week
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- On-the-fly calculation of Transport Properties☆26Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆58Updated 9 months ago
- ☆60Updated 4 years ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- General purpose tools for high-throughput catalysis☆95Updated 3 months ago
- A... M... L...☆50Updated 3 years ago
- Tutorials on CP2K calculations☆54Updated 3 years 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
- This software is a general purpose classical simulation package. Online documentation available at:☆68Updated this week
- Classical molecular simulation code☆141Updated last year
- Python library for generation of MOFs, COFs, Zeolites...☆30Updated 3 years ago
- ☆42Updated 7 years ago
- ☆60Updated 4 months ago
- ☆44Updated this week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures☆45Updated 2 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 8 months ago
- ☆67Updated 2 years ago