mtap-research / PACMAN-charge
☆15Updated last month
Related projects ⓘ
Alternatives and complementary repositories for PACMAN-charge
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- ☆48Updated 3 years ago
- This software is a general purpose classical simulation package.☆46Updated 2 weeks ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆11Updated 3 months ago
- ☆26Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- Heat capacity predictor for porous materials☆13Updated 5 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆47Updated 2 months ago
- CmuMD implementation for PLUMED2☆14Updated last year
- ☆21Updated last week
- ☆28Updated 5 months ago
- A TCL code for the calculation of mass/number density of a system.☆16Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆53Updated 3 months ago
- Charge equilibration method for crystal structures☆10Updated last year
- Zeolite Simulation Environment☆20Updated 5 months ago
- ☆59Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆26Updated last week
- Force field for ionic liquids☆55Updated 4 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Gromacs to Lammps simulation converter☆70Updated 11 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆28Updated this week
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆35Updated last year
- Basic sanity checks for MOFs.☆22Updated last year
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆15Updated 3 years ago
- ☆24Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆14Updated 9 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago