AdeeshKolluru / AdsorbDiffLinks
[ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
☆20Updated last year
Alternatives and similar repositories for AdsorbDiff
Users that are interested in AdsorbDiff are comparing it to the libraries listed below
Sorting:
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆79Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆54Updated last month
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆65Updated 8 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 10 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 6 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆66Updated 5 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆60Updated last year
- ☆30Updated last month
- Official implementation of DeepDFT model☆84Updated 2 years ago
- MACE-OFF23 models☆50Updated 9 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- ☆61Updated last week
- train and use graph-based ML models of potential energy surfaces☆110Updated 3 weeks ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆64Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆54Updated last month
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆38Updated 8 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- ☆29Updated 3 years ago
- Active Learning for Machine Learning Potentials☆59Updated 2 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆60Updated 10 months ago
- ☆20Updated 11 months ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆21Updated 6 months ago
- Flow matching for accelerated simulation of atomic transport☆37Updated last week
- Build neural networks for machine learning force fields with JAX☆125Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆63Updated last week