lsmo-epfl / zeopp-lsmoLinks
zeo++ fork of the LSMO
☆18Updated 2 years ago
Alternatives and similar repositories for zeopp-lsmo
Users that are interested in zeopp-lsmo are comparing it to the libraries listed below
Sorting:
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 2 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆20Updated 3 weeks ago
- Python interface for the zeo++ package☆14Updated last month
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆22Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- A collection of files related to machine learning force fields☆21Updated last year
- Basic sanity checks for MOFs.☆30Updated 2 years 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
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 6 months ago
- ☆69Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆23Updated 10 months ago
- Phonons from ML force fields☆23Updated 2 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- Python package to analyse the structural dynamics of perovskites☆44Updated last month
- ☆13Updated 3 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆40Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆27Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- ☆31Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆11Updated 10 months ago