ppdebreuck / modnetLinks
MODNet: a framework for machine learning materials properties
☆93Updated 2 months ago
Alternatives and similar repositories for modnet
Users that are interested in modnet are comparing it to the libraries listed below
Sorting:
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- A framework for performing active learning for training machine-learned interatomic potentials.☆36Updated 3 months ago
- The Wren sits on its Roost in the Aviary.☆58Updated last week
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆81Updated this week
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- The Element Movers Distance for chemical composition similarity☆34Updated 3 months ago
- Crystal graph attention neural networks for materials prediction☆28Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆111Updated 9 months ago
- Python library for the construction of porous materials using topology and building blocks.☆69Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- Python package to analyse the structural dynamics of perovskites☆43Updated 7 months ago
- python workflow toolkit☆40Updated this week
- ☆83Updated this week
- ☆26Updated last year
- The course materials for "Machine Learning in Chemistry 101"☆79Updated 4 years ago
- ☆68Updated 4 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 3 weeks ago
- UF3: a python library for generating ultra-fast interatomic potentials☆68Updated last month
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Crystal graph convolutional neural networks for predicting material properties.☆34Updated 2 years ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- ☆43Updated 2 months ago
- Official implementation of DeepDFT model☆80Updated 2 years ago
- A python library for calculating materials properties from the PES☆95Updated last week
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago