Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).
☆14May 18, 2018Updated 8 years ago
Alternatives and similar repositories for Molecular_symmetry
Users that are interested in Molecular_symmetry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- molecular point group symmetry lib☆91Aug 20, 2024Updated 2 years ago
- ☆13Nov 26, 2024Updated last year
- MOHA: MOlecular HAmiltonian☆15May 31, 2026Updated 5 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 8 months ago
- BARTSmiles, generative masked language model for molecular representations☆35Jan 9, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- GaInt: A Python package for molecular Gaussian Integrals evaluation.☆10Mar 28, 2026Updated 7 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19May 17, 2021Updated 5 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 9 years ago
- ☆21Feb 13, 2026Updated 8 months ago
- Mersenne Twister pseudorandom number generator for Fortran☆10Mar 1, 2025Updated last year
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆30Jun 12, 2026Updated 4 months ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Oct 14, 2026Updated 3 weeks ago
- Generate isosurface from density data☆15Sep 7, 2026Updated 2 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆37Updated this week
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Updated this week
- Pythonic electronic structure theory.☆23Oct 29, 2026Updated last week
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics☆15Nov 3, 2021Updated 5 years ago
- ChemSpotlight is a Spotlight metadata importer plugin for Mac OS X which reads common chemical file formats☆15May 19, 2011Updated 15 years ago
- ZMPO-DMRG: A Parallel Fock-Space ab DMRG code based on MPO for Quantum Chemistry Hamiltonian☆14Oct 7, 2019Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆18Feb 20, 2024Updated 2 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated 2 years ago
- polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories☆13Mar 4, 2021Updated 5 years ago
- An interface for ELK-Wannier90 calculations☆16Oct 13, 2020Updated 6 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- A Basic Symmetry Module (Python)☆17Feb 21, 2026Updated 8 months ago
- ☆12Mar 2, 2022Updated 4 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Kohn-Sham Python-based inversion Evaluation Software☆17Dec 22, 2021Updated 4 years ago
- NTAPI系统关键进程视频源代码☆11Aug 23, 2022Updated 4 years ago
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A library for symmetry operations and linear interpolation within an irreducible part of the first Brillouin zone.☆17Oct 8, 2026Updated 3 weeks ago
- Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian☆18Jan 16, 2021Updated 5 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- CMake FindLAPACK.cmake that works with Intel MKL, Atlas, OpenBLAS, Netlib, LAPACK95 for C / C++ / Fortran☆17Jun 17, 2022Updated 4 years ago