Minoru938 / CSPMLLinks
Original implementation of CSPML
☆27Updated 9 months ago
Alternatives and similar repositories for CSPML
Users that are interested in CSPML are comparing it to the libraries listed below
Sorting:
- ☆20Updated 11 months ago
- Wyckoff Inorganic Crystal Generator Framework☆24Updated 6 months ago
- Active Learning for Machine Learning Potentials☆58Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆34Updated this week
- A system for rapid identification and analysis of metal-organic frameworks☆59Updated 10 months ago
- A text-guided diffusion model for crystal structure generation☆64Updated 4 months ago
- ☆34Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- Python library for the construction of porous materials using topology and building blocks.☆73Updated 4 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆60Updated 3 months ago
- Crystal graph attention neural networks for materials prediction☆28Updated 2 years ago
- Composition-Conditioned Crystal GAN pytorch code☆43Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- ☆61Updated 4 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 11 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆20Updated 3 weeks ago
- ML potentials via transfer learning☆19Updated last month
- ☆13Updated 11 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated last year