LopezGroup-ICIQ / care
Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the network energy profile with GAME-Net-UQ, an uncertainty quantification-based DFT-trained graph neural network.
☆23Updated last month
Related projects ⓘ
Alternatives and complementary repositories for care
- Active Learning for Machine Learning Potentials☆45Updated 5 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆26Updated last week
- ☆62Updated last year
- ☆43Updated 2 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆18Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆34Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆18Updated this week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆22Updated 6 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆34Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆30Updated 4 months ago
- A python library for calculating materials properties from the PES☆66Updated this week
- Python package to analyse the structural dynamics of perovskites☆33Updated 3 weeks ago
- code for ZStruct-2☆12Updated 2 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- ☆48Updated 3 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆40Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆49Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- This software is a general purpose classical simulation package.☆43Updated this week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆17Updated last month
- MLP training for molecular systems☆39Updated this week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 9 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆43Updated this week
- Metadynamics code on the G-space.☆13Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆33Updated last week
- ☆26Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago