COMBO for Python 3
☆35Nov 18, 2022Updated 3 years ago
Alternatives and similar repositories for combo3
Users that are interested in combo3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Efficient phase diagram construction based on uncertainty sampling☆15Jul 26, 2022Updated 3 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- PHYSBO -- optimization tools for PHYsics based on Bayesian Optimization☆87Updated this week
- COMmon Bayesian Optimization☆161Jan 24, 2021Updated 5 years ago
- Materials Design by Monte Carlo Tree Search☆35Dec 2, 2021Updated 4 years ago
- Generative deep learning model for inorganic materials☆20Mar 24, 2023Updated 2 years ago
- materials.sh☆10Sep 8, 2019Updated 6 years ago
- Einsum Expressions in Julia☆14Aug 2, 2025Updated 7 months ago
- Toolkit for Bayesian scaling analysis☆14Sep 8, 2022Updated 3 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- ☆14Jun 18, 2024Updated last year
- XenonPy is a Python Software for Materials Informatics☆149Jul 15, 2024Updated last year
- A deep learning Bayesian framework for attribute driven inverse materials design☆15Mar 4, 2020Updated 6 years ago
- The core of the SEAMM environment and graphical interface.☆15Updated this week
- A Notebook Environment for Safe and Efficient Exploration☆14Jul 16, 2023Updated 2 years ago
- Fast tensor disentangling algorithm☆10Jun 4, 2021Updated 4 years ago
- Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.☆10Feb 14, 2023Updated 3 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆146Oct 6, 2025Updated 5 months ago
- LC6500DMD python control☆11Nov 15, 2016Updated 9 years ago
- Bayesian Optimization Excutable and Visualizable Application☆10Aug 14, 2023Updated 2 years ago
- Data Science for Materials Science☆66Feb 19, 2026Updated last month
- Sample implementations of TRG, HOTRG, ATRG, BTRG☆13Apr 12, 2022Updated 3 years ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 5 years ago
- ☆15Dec 18, 2023Updated 2 years ago
- ☆19Oct 27, 2020Updated 5 years ago
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- Molecule Design using Monte Carlo Tree Search with Neural Rollout☆176Jan 25, 2019Updated 7 years ago
- A distributed framework based on Monte Carlo tree search for accelerating molecular discovery.☆14Mar 20, 2018Updated 8 years ago
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Inverse Design of Materials by Multi-objective Differential Evolution☆50Aug 9, 2019Updated 6 years ago
- DMRG and DMRGSCF☆15Mar 8, 2024Updated 2 years ago
- Website documentation for the VeloxChem program.☆17Mar 17, 2026Updated last week
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides …☆13Feb 25, 2025Updated last year
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year