richardjgowers / zeoplusplusLinks
Mirror of http://zeoplusplus.org/
☆12Updated 7 years ago
Alternatives and similar repositories for zeoplusplus
Users that are interested in zeoplusplus are comparing it to the libraries listed below
Sorting:
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- ☆19Updated 8 years ago
- ☆35Updated 3 months ago
- ☆35Updated 3 years ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- The MOF website for property prediction and community engagement.☆38Updated 2 months ago
- ☆26Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆75Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated 2 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆66Updated 3 weeks ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- ☆25Updated 2 years ago
- ☆32Updated 3 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- tools for machine learning in condensed matter physics and quantum chemistry☆33Updated 3 years ago
- Crystal graph attention neural networks for materials prediction☆29Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- tmQM dataset files☆61Updated 9 months ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last month