lipelopesoliveira / ForceFields
A repository to hold forcefields for molecular mechanics calculations with RASPA
☆13Updated 3 weeks ago
Alternatives and similar repositories for ForceFields:
Users that are interested in ForceFields are comparing it to the libraries listed below
- ☆19Updated 2 weeks ago
- ☆16Updated last month
- Charge equilibration method for crystal structures☆12Updated 2 years ago
- ☆32Updated 3 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated 3 weeks ago
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆33Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- zeo++ fork of the LSMO☆13Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆37Updated 2 weeks ago
- High-throughput DFT of MOFs using ASE/VASP☆28Updated 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 …☆16Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆52Updated last week
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆37Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated last week
- This software is a general purpose classical simulation package.☆59Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆25Updated last month
- Phonons from ML force fields☆19Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆32Updated 3 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 10 months ago
- Python interface for the zeo++ package☆10Updated 8 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated last year
- ☆67Updated last year
- ☆53Updated 4 years ago
- ☆25Updated last year
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year