SeyedMohamadMoosavi / tools-cp-porousmat
Heat capacity predictor for porous materials
☆12Updated 10 months ago
Alternatives and similar repositories for tools-cp-porousmat:
Users that are interested in tools-cp-porousmat are comparing it to the libraries listed below
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated last month
- ☆20Updated 3 weeks ago
- ☆53Updated 4 years ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Updated 4 months ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆11Updated 5 months ago
- zeo++ fork of the LSMO☆14Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- ☆17Updated last month
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆28Updated last year
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆11Updated 7 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- Python interface for the zeo++ package☆10Updated 8 months ago
- ☆67Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 3 weeks ago
- ☆32Updated 3 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆53Updated this week
- Active Learning for Machine Learning Potentials☆55Updated 11 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆37Updated this week
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆18Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆28Updated last month
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- Zeolite Simulation Environment☆20Updated 11 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 11 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- ☆34Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated last month