iRASPA / RASPA3
This software is a general purpose classical simulation package.
☆60Updated last week
Alternatives and similar repositories for RASPA3:
Users that are interested in RASPA3 are comparing it to the libraries listed below
- ☆67Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- ☆32Updated 3 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆57Updated 2 weeks 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
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated last week
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆66Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆28Updated last year
- ☆20Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆41Updated 4 months ago
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- ☆34Updated 3 weeks ago
- On-the-fly calculation of Transport Properties☆25Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- ☆53Updated 4 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆16Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 weeks ago
- Code for automated fitting of machine learned interatomic potentials.☆76Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month
- Basic sanity checks for MOFs.☆26Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆87Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 8 months ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- ☆41Updated 2 weeks ago