Savoie-Research-Group / yarpLinks
Object-oriented refactoring of the YARP package
☆14Updated 2 weeks ago
Alternatives and similar repositories for yarp
Users that are interested in yarp are comparing it to the libraries listed below
Sorting:
- ☆46Updated 2 years ago
- code for ZStruct-2☆14Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆31Updated 2 months ago
- MLP training for molecular systems☆49Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 7 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- MACE-OFF23 models☆37Updated 4 months ago
- ☆21Updated 2 months ago
- ☆26Updated 2 weeks ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆38Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- ☆29Updated last year
- Gromacs Topology Files for common Ionic Liquids☆21Updated 7 months ago
- Algorithms to analyze and predict molecular structures☆19Updated 9 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 …☆17Updated last year
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆14Updated 2 months ago
- DeePMD-kit plugin for various graph neural network models☆46Updated this week
- A collection of tools I created related to the molecular simulations package RASPA.☆10Updated last year
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- ☆19Updated last week
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- ☆54Updated 4 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated last week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago