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 last month
- ☆26Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- image-based generative model for inverse design of solid state materials☆40Updated 3 years ago
- ☆30Updated 4 years ago
- ☆26Updated last year
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- ☆34Updated 3 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Original implementation of CSPML☆27Updated 9 months ago
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Updated 5 years ago
- ☆23Updated 2 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Mirror of http://zeoplusplus.org/☆10Updated 7 years ago
- ☆12Updated 5 years ago
- A software for automating materials science computations☆33Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- Materials Design by Monte Carlo Tree Search☆35Updated 3 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 5 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
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- ☆16Updated 3 years ago
- Molecular simulation toolkit☆18Updated 3 weeks ago
- ☆20Updated 2 years ago
- Representation Learning from Stoichiometry☆58Updated 2 years ago