Simple small molecular docking and conformation filtering tool.
☆13Jun 12, 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:
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- 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 python script to perform QM/MM calculation.☆13May 28, 2026Updated 3 weeks ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- Algorithms for fast alignment of structures in finite and periodic systems.☆15Aug 11, 2022Updated 3 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.
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 6 months ago
- A program analyzing 3D protein structures from PDB to generate 2D binding motifs☆17Jul 18, 2021Updated 4 years ago
- A library to align rigid molecules and clusters☆13Jun 11, 2026Updated last week
- updated constant potential plugin for LAMMPS☆39Jan 29, 2023Updated 3 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- A generic implementation of tensor einsum in Fortran.☆30Jan 29, 2021Updated 5 years ago
- A VASP calculation monitor. Written in Rust☆31Mar 30, 2026Updated 2 months ago
- ipython notebooks and other materials for third year Quantum Mechanics course at UCL☆14Jan 20, 2017Updated 9 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
- 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.
- Semiempirical Extended Tight-Binding Program Package☆800May 16, 2026Updated last month
- Master Equation system solver for determining (P,T)-dependent phenomenological rate constants☆24Feb 4, 2026Updated 4 months ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆13Jul 24, 2023Updated 2 years ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆12Oct 2, 2025Updated 8 months ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Fortran port of the tiny-regex-c library☆30Mar 26, 2024Updated 2 years ago
- Fortran bindings to the FLANN library for performing fast approximate nearest neighbor searches in high dimensional spaces.☆15Jun 29, 2025Updated 11 months ago
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Jun 4, 2026Updated 2 weeks ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Jun 8, 2026Updated last week
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 4 months ago
- Codata constants for Fortran, C and Python.☆10Updated this week
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- ☆11Aug 30, 2020Updated 5 years ago
- A Python package for peptide sequence analysis built around ProForma 2.1 notation. Calculate masses, generate fragments, predict isotopic…☆17May 22, 2026Updated 3 weeks ago
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 9 months ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 2 months ago
- Fortran pre-processor☆19Jan 27, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- atomes: codeblocks dev files☆15Updated this week
- ☆14Apr 30, 2025Updated last year
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- parKVFinder-win: thread-level parallel KVFinder for Windows☆10Sep 12, 2024Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months ago