Tool to calculate the root mean square deviation between molecular structures
☆11Jul 25, 2022Updated 4 years ago
Alternatives and similar repositories for rmsd-tool
Users that are interested in rmsd-tool are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 2 months ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- gammcor code☆12Oct 22, 2026Updated 2 weeks ago
- Main repository for the CP-PAW code☆15Updated this week
- 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.
- A library to align rigid molecules and clusters☆13Updated this week
- Python program for aggregation and reaction☆25Updated this week
- Modular computation tool chain library☆23Updated this week
- Linear assignment problem solving using Jonker Volgenant Castanon method (JVC), Mack and Hungarian(Munkres) method. Murty's method is pro…☆12Oct 21, 2026Updated 2 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆59Aug 14, 2026Updated 2 months ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- simple ML tool☆14Jul 9, 2024Updated 2 years ago
- Point of Sale Desktop App built with Electron☆10Sep 7, 2020Updated 6 years ago
- Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations☆15Mar 16, 2020Updated 6 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.
- ☆11Aug 18, 2026Updated 2 months ago
- Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis☆20Jan 2, 2024Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated 2 months ago
- ☆26Jul 16, 2026Updated 3 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 9 years ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Jan 20, 2025Updated last year
- Example for how to use f2py with Fortran derived types with type bound procedures☆15Feb 9, 2023Updated 3 years ago
- KTH ACM Contest Template Library (... eller KTHs AC-tillverkande lapp)☆15Dec 1, 2024Updated last year
- Python script for command-line manipulation of molecules☆21May 20, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆22Jun 19, 2026Updated 4 months ago
- Mobile printer using androidx. Print from any android device via bluetooth connection to printer with custom details☆12Jul 3, 2022Updated 4 years ago
- ☆15Updated this week
- Python-native(ish) implementation of Grimme's DFT-D3(BJ) correction for use in Atomic Simulation Environment (ASE)☆10Aug 23, 2019Updated 7 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆30Aug 19, 2026Updated 2 months ago
- ☆30Jun 9, 2026Updated 4 months ago
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated 2 years ago
- CHPC's Lmod setup☆10Jan 24, 2024Updated 2 years ago
- An interface program between Gaussian and CFour.☆14Sep 18, 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.
- An exploration of the state of the art in the application of data science to quantum chemistry.☆13Oct 30, 2026Updated last week
- Interface declarations for basic linear algebra subprograms☆12Jun 7, 2024Updated 2 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆48May 21, 2026Updated 5 months ago
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆13May 13, 2019Updated 7 years ago
- A Benchmark Implementation of COSMO-SAC☆92Jul 3, 2026Updated 4 months ago
- Bringing TOML blooms to JSON land☆10Oct 8, 2026Updated 3 weeks ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago