jtcrum / zse
Zeolite Simulation Environment
☆21Updated last year
Alternatives and similar repositories for zse
Users that are interested in zse are comparing it to the libraries listed below
Sorting:
- ☆21Updated last month
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 2 months ago
- zeo++ fork of the LSMO☆14Updated 2 years ago
- ☆53Updated 4 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆57Updated last month
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆13Updated 2 months ago
- Python library for the construction of porous materials using topology and building blocks.☆67Updated this week
- ☆19Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 3 weeks ago
- ☆67Updated 2 years ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- Heat capacity predictor for porous materials☆12Updated 11 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆30Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated this week
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 3 months ago
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- ☆32Updated 4 months ago
- Basic sanity checks for MOFs.☆27Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆33Updated 4 months ago
- ☆41Updated 7 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
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 2 years ago
- ASE interface for fully constant potential with VASP☆34Updated 7 months ago