atomisticnet / MLP-beginners-guideLinks
Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
☆28Updated 4 years ago
Alternatives and similar repositories for MLP-beginners-guide
Users that are interested in MLP-beginners-guide are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆65Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆50Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆131Updated 2 weeks ago
- The architector python package - for 3D metal complex design. C22085☆71Updated 3 months ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆25Updated 2 years ago
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- ☆19Updated 8 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated last month
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- 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
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆59Updated 2 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated last week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- Metadynamics code on the G-space.☆14Updated 3 years ago
- ☆72Updated 2 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated 3 weeks ago
- An ecosystem for digital reticular chemistry☆51Updated last year
- Chemical intuition for surface science in a package.☆44Updated this week
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆39Updated 2 weeks ago