issp-center-dev / PHYSBO
PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization
☆68Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for PHYSBO
- COMBO for Python 3☆33Updated 2 years ago
- ☆30Updated 2 years ago
- ☆17Updated 2 years ago
- Automated crystal structure analysis based on blackbox optimisation☆25Updated last month
- Efficient phase diagram construction based on uncertainty sampling☆14Updated 2 years ago
- Live Debian GNU/Linux System for MateriApps Applications☆53Updated 3 months ago
- ☆32Updated this week
- Atomistic simulation hands on tutorial on Matlantis☆32Updated last week
- Computing anomalous Hall conductivity in OpenMX☆11Updated last year
- A fully automated approach to determine the melting temperature of crystalline materials☆18Updated 3 months ago
- ☆35Updated 5 years ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆70Updated this week
- CrySPY is a crystal structure prediction tool written in Python.☆117Updated 5 months ago
- Benchmarking☆25Updated 3 years ago
- The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).☆27Updated 2 weeks ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆77Updated 9 months ago
- Generative deep learning model for inorganic materials☆16Updated last year
- ab-Initio Configuration Sampling tool kit (abICS)☆15Updated 2 weeks ago
- Sparse Gaussian Process Potentials☆27Updated 4 months ago
- A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)☆23Updated last year
- The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and tr…☆32Updated 10 months ago
- Multiple Scattering Theory code for first principles calculations☆55Updated last week
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆82Updated this week
- A Python implementation of the direct MaxFlux method for transition state search☆22Updated 3 months ago
- A Python package for building nonparametric force fields from machine learning☆16Updated 4 years ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated this week
- Extended DeepH (xDeepH) method for magnetic materials.☆33Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆102Updated 2 weeks ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆16Updated 10 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆80Updated 10 months ago