danieleongari / EQeqLinks
Charge equilibration method for crystal structures
☆14Updated 2 years ago
Alternatives and similar repositories for EQeq
Users that are interested in EQeq are comparing it to the libraries listed below
Sorting:
- zeo++ fork of the LSMO☆20Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated last month
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- ☆25Updated 2 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Python interface for the zeo++ package☆15Updated 3 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆13Updated 10 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 4 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 8 months ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last month
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆23Updated last month
- Licensed under Academic Non-Commercial Share-Alike License☆16Updated 3 months ago
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 4 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago