hhaoyan / mbtrLinks
A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)
☆13Updated 3 years ago
Alternatives and similar repositories for mbtr
Users that are interested in mbtr are comparing it to the libraries listed below
Sorting:
- train and use graph-based ML models of potential energy surfaces☆117Updated last week
- ☆35Updated 3 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆82Updated 3 years ago
- A text-guided diffusion model for crystal structure generation☆71Updated 7 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- 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
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆70Updated 3 weeks ago
- ☆49Updated 3 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆29Updated 5 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- ☆32Updated 3 months ago
- Official implementation of DeepDFT model☆85Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated 2 weeks ago
- tmQM dataset files☆61Updated 9 months ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Updated 8 months ago
- Crystal graph convolutional neural networks for predicting material properties.☆34Updated 3 years ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆69Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Deep learning model for predicting adsorption isotherms of MOFs☆16Updated 3 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- ☆54Updated 2 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆59Updated 3 months ago
- Graph neural network potential with charge transfer☆37Updated 3 years ago
- A framework for performing active learning for training machine-learned interatomic potentials.☆39Updated last month
- ☆29Updated 3 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆42Updated 2 years ago
- MODNet: a framework for machine learning materials properties☆103Updated 7 months ago
- ☆10Updated 6 months ago