Quantum Chemistry Web Platform
☆75Jul 18, 2026Updated this week
Alternatives and similar repositories for CalcUS
Users that are interested in CalcUS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated last month
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆92Sep 15, 2022Updated 3 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 5 months ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated last month
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 10 months ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 weeks ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Jul 10, 2026Updated last week
- Using quantum chemical computation to find important reactions without requiring human intuition.☆19May 9, 2018Updated 8 years ago
- Program for revealing non-covalent interactions☆37Oct 21, 2022Updated 3 years ago
- A lightweight, 3D molecular viewer for JavaScript and PureScript applications.☆23Mar 5, 2023Updated 3 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.
- Δ-QML for medicinal chemistry☆111May 5, 2025Updated last year
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆44Jul 14, 2026Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆227Updated this week
- NWChem: Open Source High-Performance Computational Chemistry☆614Updated this week
- Computational chemistry with free and open source software☆18Feb 2, 2022Updated 4 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆196Jun 23, 2026Updated 3 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆287Jan 4, 2026Updated 6 months ago
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆60Jul 5, 2026Updated 2 weeks ago
- Simple package for fast molecular similarity searches☆176Updated this week
- Parsers and algorithms for computational chemistry logfiles☆417Updated this week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Semiempirical Extended Tight-Binding Program Package☆818Jul 13, 2026Updated last week
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 years ago
- ☆88Oct 9, 2025Updated 9 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆61Jul 17, 2025Updated last year
- Symbolic manipulation of operator strings for quantum chemistry☆23Jan 10, 2023Updated 3 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆26Dec 23, 2025Updated 6 months ago
- ☆11Jan 5, 2022Updated 4 years ago