kaist-amsg / Synthesizability-PU-CGCNN
☆23Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for Synthesizability-PU-CGCNN
- ☆31Updated 4 years ago
- ☆27Updated 3 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆54Updated last year
- Software for the text mining of the synthesis method, solvent, topology, organic linker, and metal precursor of metal-organic frameworks.☆18Updated 2 years ago
- Basic sanity checks for MOFs.☆22Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆26Updated 2 years ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆24Updated 2 months ago
- An ecosystem for digital reticular chemistry☆43Updated last month
- A Reinforcement Framework for Inverse Design of MOFs☆24Updated 3 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆17Updated last month
- ☆28Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆15Updated 2 years ago
- ☆16Updated 3 months ago
- image-based generative model for inverse design of solid state materials☆38Updated 2 years ago
- Original implementation of CSPML☆21Updated last month
- Crystal graph attention neural networks for materials prediction☆26Updated last year
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆14Updated 2 years ago
- Charge equilibration method for crystal structures☆10Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆24Updated last year
- Composition-Conditioned Crystal GAN pytorch code☆41Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆66Updated 2 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆53Updated last month
- Materials Transformers☆24Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆23Updated 9 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆46Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- ☆10Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆12Updated 3 months ago