LopezGroup-ICIQ / amuseLinks
Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
☆22Updated 8 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…☆17Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆26Updated this week
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Updated 2 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Python interface for the zeo++ package☆10Updated 10 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- Active Learning for Machine Learning Potentials☆55Updated last year
- A collection of tools I created related to the molecular simulations package RASPA.☆11Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- ☆21Updated 2 weeks ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated 2 weeks ago
- ☆17Updated 4 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- zeo++ fork of the LSMO☆15Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Object-oriented refactoring of the YARP package☆15Updated last month
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago