ulissigroup / Cleavage_Energy_ManuscriptLinks
☆10Updated 5 years ago
Alternatives and similar repositories for Cleavage_Energy_Manuscript
Users that are interested in Cleavage_Energy_Manuscript are comparing it to the libraries listed below
Sorting:
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 2 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- ☆67Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆38Updated 3 months ago
- Active Learning for Machine Learning Potentials☆56Updated last month
- ☆13Updated 2 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- Python package to analyse the structural dynamics of perovskites☆44Updated 3 weeks ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆43Updated 7 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆33Updated 2 weeks ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- ☆19Updated 10 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆39Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 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
- This project aims to extend the Atomic Simulation Environment (ASE) to more naturally represent the properties of zeolites and facilitate…☆20Updated 3 years ago
- Wyckoff Inorganic Crystal Generator Framework☆23Updated 6 months ago
- An interactive viewer☆14Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆26Updated 2 years ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year