Simple small molecular docking and conformation filtering tool.
☆13Nov 5, 2026Updated this week
Alternatives and similar repositories for curcuma
Users that are interested in curcuma are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Bringing TOML blooms to JSON land☆10Oct 8, 2026Updated 3 weeks ago
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.☆12Aug 21, 2018Updated 8 years ago
- A python script to perform QM/MM calculation.☆13Jul 7, 2026Updated 4 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 11 months ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- A tool for the perception of chemical bonds via machine learning☆10Nov 15, 2025Updated 11 months ago
- Tool to calculate the root mean square deviation between molecular structures☆11Jul 25, 2022Updated 4 years ago
- CMake enhanced Netlib LAPACK95☆13Jul 13, 2025Updated last year
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated 2 months ago
- Fortran refactoring tools☆15Jul 20, 2022Updated 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Python program for aggregation and reaction☆25Updated this week
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 9 months ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆15Aug 11, 2022Updated 4 years ago
- ☆26Jul 16, 2026Updated 3 months ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆24May 3, 2024Updated 2 years ago
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- Fortran bindings for the NLopt library☆29Jul 1, 2022Updated 4 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.
- Semiempirical Extended Tight-Binding Program Package☆876Updated this week
- Modular computation tool chain library☆23Updated this week
- A wrapper to run xtb inside Gaussian.☆30Aug 18, 2020Updated 6 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated 2 years ago
- CHPC's Lmod setup☆10Jan 24, 2024Updated 2 years ago
- ipython notebooks and other materials for third year Quantum Mechanics course at UCL☆14Jan 20, 2017Updated 9 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 10 years ago
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Mar 7, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- A VASP calculation monitor. Written in Rust☆32Mar 30, 2026Updated 7 months ago
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 3 years ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆29Jun 4, 2026Updated 5 months ago
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated 2 months ago
- ☆11Nov 26, 2025Updated 11 months ago
- Quantum Refinement Module☆36Updated this week