s-a-malik / inorg-synth-graphLinks
Inorganic Reaction Prediction
☆11Updated last year
Alternatives and similar repositories for inorg-synth-graph
Users that are interested in inorg-synth-graph are comparing it to the libraries listed below
Sorting:
- Analysing molecular dynamics simulations of crystalline materials using site occupations☆18Updated 3 weeks ago
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- Original implementation of CSPML☆26Updated 8 months ago
- ☆30Updated 4 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆32Updated 3 years ago
- ☆26Updated last year
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- ☆26Updated 2 weeks ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- ☆33Updated 5 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 years ago
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Text mining synthesis information in metal organic framework☆13Updated 4 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Updated 5 years ago
- ☆20Updated 2 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆28Updated 5 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆20Updated 4 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