LopezGroup-ICIQ / amuseLinks
Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
☆23Updated 10 months ago
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…☆18Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated 4 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- rNets: A standalone package to visualize reaction networks☆15Updated 11 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 weeks ago
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 months ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 10 months ago
- Python interface for the zeo++ package☆14Updated last month
- Simulation data, analysis notebook, and codes to reproduce our work☆11Updated 2 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆26Updated 3 weeks ago
- Tools for machine learnt interatomic potentials☆38Updated this week
- 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
- Active Learning for Machine Learning Potentials☆58Updated last month
- ☆39Updated 8 months ago
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 6 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆15Updated 6 months ago
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- ☆18Updated 4 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago