kaist-amsg / Synthesizability-PU-CGCNNLinks
☆31Updated 3 years ago
Alternatives and similar repositories for Synthesizability-PU-CGCNN
Users that are interested in Synthesizability-PU-CGCNN are comparing it to the libraries listed below
Sorting:
- ☆30Updated 3 years ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- Original implementation of CSPML☆24Updated 6 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 7 months ago
- ☆32Updated 4 years ago
- FTCP code☆34Updated last year
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Mirror of http://zeoplusplus.org/☆9Updated 7 years ago
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 10 months ago
- ☆46Updated 3 years ago
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated last week
- ☆17Updated 8 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated 11 months ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 2 years ago
- A text-guided diffusion model for crystal structure generation☆62Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- ☆16Updated last month
- ☆28Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 3 months ago