MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
☆97Sep 15, 2022Updated 4 years ago
Alternatives and similar repositories for molcalc
Users that are interested in molcalc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 4 months ago
- Quantum Chemistry Web Platform☆75Sep 19, 2026Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 6 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.
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 2 months ago
- GAMESS wrapper for Python☆50Nov 14, 2025Updated 10 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆177Updated this week
- Plots IR spectra from from ORCA output files☆23May 9, 2026Updated 4 months ago
- Tools for performing vibrational analysis on molecular systems.☆21Sep 15, 2023Updated 3 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- Main repository for the CP-PAW code☆12Sep 4, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Converts an xyz file to an RDKit mol object☆307Jan 22, 2025Updated last year
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- ☆11Aug 29, 2022Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated last month
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- blend molecules!☆45Oct 13, 2025Updated 11 months ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 4 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆45Updated this week
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated 2 years ago
- Computational Chemistry Input Generator☆52Jun 11, 2026Updated 3 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- Plots absorption spectra from from ORCA output files☆21May 10, 2026Updated 4 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆62Jun 10, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆26Apr 27, 2025Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆76Jul 17, 2026Updated 2 months ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆291Jan 4, 2026Updated 8 months ago
- Tutorial material for hands-on sessions (work in progress)☆26Jun 12, 2021Updated 5 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆14May 29, 2020Updated 6 years ago
- ☆27Dec 15, 2025Updated 9 months ago
- 3D molecular structure generation for MD simulation☆10May 7, 2026Updated 4 months ago