sbanik2 / CASTINGLinks
A Continuous Action Space Tree search for INverse desiGn (CASTING)
☆15Updated last year
Alternatives and similar repositories for CASTING
Users that are interested in CASTING are comparing it to the libraries listed below
Sorting:
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- ☆10Updated last year
- Metadynamics code on the G-space.☆14Updated 3 years ago
- ☆34Updated 2 months ago
- Active Learning for Machine Learning Potentials☆62Updated this week
- add the influence of external field to REANN model☆25Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆51Updated 2 weeks ago
- ☆29Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated last month
- Alchemical machine learning interatomic potentials☆31Updated last year
- A Reinforcement Framework for Inverse Design of MOFs☆33Updated last year
- A text-guided diffusion model for crystal structure generation☆68Updated 5 months ago
- Wyckoff Inorganic Crystal Generator Framework☆26Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆80Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- ☆12Updated 2 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- ☆19Updated 8 years ago
- ☆20Updated last year
- Basic sanity checks for MOFs.☆32Updated 2 years ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆28Updated 3 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆37Updated 11 months ago
- An ecosystem for digital reticular chemistry☆51Updated last year
- Graph neural network potential with charge transfer☆36Updated 3 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- Original implementation of CSPML☆28Updated 11 months ago