LopezGroup-ICIQ / amuseLinks
Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
☆22Updated last year
Alternatives and similar repositories for amuse
Users that are interested in amuse 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
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Python interface for the zeo++ package☆15Updated 5 months ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- Tools for machine learnt interatomic potentials☆42Updated last week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated 3 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆21Updated 2 months ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated last week
- Create new MOFs by combining generative AI and simulation on HPC☆27Updated 4 months ago
- Phonons from ML force fields☆23Updated 6 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- ☆21Updated 4 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- Active Learning for Machine Learning Potentials☆63Updated 2 months ago
- ☆40Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆43Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 3 weeks ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated last month
- Reproduction of CGCNN for predicting material properties☆23Updated this week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Updated 11 months ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month