lipelopesoliveira / ForceFieldsLinks
A repository to hold forcefields for molecular mechanics calculations with RASPA
☆16Updated 8 months ago
Alternatives and similar repositories for ForceFields
Users that are interested in ForceFields are comparing it to the libraries listed below
Sorting:
- zeo++ fork of the LSMO☆21Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 4 months ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 4 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- ☆39Updated 10 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last month
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- ☆31Updated last week
- This software is a general purpose classical simulation package. Online documentation available at:☆79Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆13Updated 10 months ago
- Phonons from ML force fields☆23Updated 5 months ago
- ☆72Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 9 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆45Updated last month
- AIM (Adsorption Integrated Modules) is a collection of MATLAB based GUI modules for adsorption isotherm based fixed bed process modelling☆15Updated 3 weeks ago