Fung-Lab / StructRepGen
Atomic Structure Generation from Reconstructing Structural Fingerprints
☆14Updated 2 years ago
Alternatives and similar repositories for StructRepGen:
Users that are interested in StructRepGen are comparing it to the libraries listed below
- ☆32Updated 4 years ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Robust NN MD simulator☆20Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated this week
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated 2 years ago
- Coarse-grained Diffusion for Metal-Organic Framework Design☆41Updated 9 months ago
- ☆10Updated 2 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- Text-based modeling of materials.☆31Updated 4 months ago
- ☆15Updated 8 months ago
- Alchemical machine learning interatomic potentials☆14Updated 4 months ago
- Graph neural network for predicting energy of known and hypothetical crystal structures☆10Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated 11 months ago
- Molecular mechanics systems and simulation data☆16Updated 9 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- A software for automating materials science computations☆30Updated this week
- Mindless molecule generator in a Python package.☆22Updated last week
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆32Updated last month
- ☆25Updated 2 years ago
- Deep Molecular Dreaming☆25Updated 10 months ago
- The largest KG for material science☆14Updated 4 months ago
- A Local Frame-based Atomistic Potential☆22Updated 3 weeks ago
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆35Updated 5 years ago
- Shared repo for trajectory analysis and infrastructure development☆18Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated 3 weeks ago
- A package for density functional approximation using machine learning.☆26Updated 4 years ago