danieleongari / EQeqLinks
Charge equilibration method for crystal structures
☆15Updated 3 years ago
Alternatives and similar repositories for EQeq
Users that are interested in EQeq are comparing it to the libraries listed below
Sorting:
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆14Updated 10 months ago
- zeo++ fork of the LSMO☆21Updated 3 years 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
- ☆25Updated 2 years ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Basic sanity checks for MOFs.☆33Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 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
- A collection of files related to machine learning force fields☆23Updated 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
- Python interface for the zeo++ package☆15Updated 4 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 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
- CoRE-MOF as a Python package☆21Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 3 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Heat capacity predictor for porous materials☆13Updated last year
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated last week
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated last month
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Modification of RASPA2 code for GC-TMMC simulations☆12Updated last year