hackingmaterials / rocketsledLinks
plug-n-play black box optimizer for high-throughput computing
☆50Updated 2 years ago
Alternatives and similar repositories for rocketsled
Users that are interested in rocketsled are comparing it to the libraries listed below
Sorting:
- NIST Interatomic Potential Repository property calculation tools☆24Updated last year
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 2 weeks ago
- jobflow is a library for writing computational workflows.☆104Updated last week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated last week
- Lattice gas Monte Carlo simulation code☆33Updated 5 years ago
- An extensible library of tools that extract metadata from scientific files☆15Updated 2 years ago
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated 10 months ago
- Agent-based sequential learning software for materials discovery☆63Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Python energy landscape explorer☆98Updated 6 years ago
- ☆17Updated 3 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆93Updated last month
- CBE 504 at Princeton☆16Updated 3 months ago
- On-the-fly generator of space-group irreducible representations☆52Updated this week
- This is a mirror. Please check our main website on gitlab.☆29Updated 2 months ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆27Updated last month
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆13Updated 2 months ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Updated 7 years ago
- Library first implementation of the D3 dispersion correction☆67Updated 2 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- A Basic Symmetry Module (Python)☆17Updated 3 months ago
- ☆17Updated last year
- Crystal structure container and parsers for structure formats.☆35Updated 2 weeks ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆67Updated 10 months ago
- Python framework for generating and validating pseudo potentials☆44Updated last year
- Library for Green’s function based electronic structure theory calculations☆26Updated last month
- Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59☆74Updated 4 months ago
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago