I can't believe it's NonAbelian!
☆33Jul 30, 2026Updated last week
Alternatives and similar repositories for MolSym
Users that are interested in MolSym are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆71Aug 21, 2024Updated last year
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 2 months ago
- Open Orbital Optimizer☆37Updated this week
- ☆11Mar 13, 2021Updated 5 years ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- 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.
- ☆19Updated this week
- ☆17Jun 24, 2026Updated last month
- NITROGEN is a Python package for rovibronic calculations for small molecules.☆17Jun 17, 2026Updated last month
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 9 months ago
- Many-body dispersion library☆65Aug 2, 2026Updated last week
- Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.☆72Jul 31, 2026Updated last week
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆50Jul 18, 2026Updated 3 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆64Updated this week
- 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.
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- Modular computation tool chain library☆23Jul 30, 2026Updated last week
- adcc: Seamlessly connect your program to ADC☆42Updated this week
- SOC integrals generator with atomic mean field approximation☆11Apr 26, 2026Updated 3 months ago
- ☆55Sep 12, 2024Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated last month
- Fast continuum solvation based on domain decomposition☆30Updated this week
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- A Terminal Molecular Viewer Based on Unicode☆145Aug 3, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Coupled-cluster package written in Python.☆50May 28, 2026Updated 2 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆53Mar 27, 2026Updated 4 months ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22May 26, 2026Updated 2 months ago
- ☆70Jun 15, 2025Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆25Aug 3, 2026Updated last week
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 2 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆52Aug 3, 2026Updated last week
- 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.
- public version of our general contraction code project☆11Jan 26, 2026Updated 6 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 6 months ago
- ☆35Jan 8, 2025Updated last year
- ☆11Jun 11, 2026Updated 2 months ago
- high-performance accurate quantum many-body and quantum chemistry calculations☆25Jul 31, 2026Updated last week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆206Jul 28, 2026Updated 2 weeks ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago