snurr-group / gRASPA
GPU Monte Carlo Simulation Code with a taste of RASPA
☆28Updated this week
Related projects ⓘ
Alternatives and complementary repositories for gRASPA
- This software is a general purpose classical simulation package.☆46Updated 2 weeks ago
- ☆15Updated last month
- Active Learning for Machine Learning Potentials☆46Updated 6 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆47Updated this week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- MLP training for molecular systems☆40Updated 3 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆47Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆11Updated 3 months ago
- ☆28Updated 5 months ago
- ☆48Updated 3 years ago
- Charge equilibration method for crystal structures☆10Updated last year
- Heat capacity predictor for porous materials☆13Updated 5 months ago
- Python interface for the zeo++ package☆9Updated 3 months ago
- ☆36Updated 2 years ago
- Basic sanity checks for MOFs.☆22Updated last year
- ☆26Updated 2 years ago
- Zeolite Simulation Environment☆20Updated 5 months ago
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆21Updated last month
- ☆62Updated last year
- Python library for the construction of porous materials using topology and building blocks.☆57Updated 3 months ago
- High-throughput DFT of MOFs using ASE/VASP☆25Updated last year
- ☆48Updated last month
- A python library for calculating materials properties from the PES☆66Updated 2 weeks ago
- ☆21Updated 7 months ago
- Gromacs Topology Files for common Ionic Liquids☆15Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆71Updated 3 weeks ago