General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
☆11Dec 22, 2021Updated 4 years ago
Alternatives and similar repositories for xtbiff
Users that are interested in xtbiff are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆47Apr 23, 2026Updated last week
- Main repository for the CP-PAW code☆12Updated this week
- Syntax highlighting for Orca input files in vim☆15Aug 29, 2022Updated 3 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of re…☆28Apr 13, 2023Updated 3 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆311Dec 9, 2025Updated 4 months ago
- A lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 6 months ago
- The Tandem Tool (T3) for automated chemical kinetic model development☆14Apr 18, 2026Updated 2 weeks ago
- Generate isosurface from density data☆14Mar 7, 2026Updated last month
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 3 years ago
- Modular computation tool chain library☆22Mar 4, 2026Updated last month
- Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)☆17Jan 23, 2026Updated 3 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Apr 26, 2026Updated last 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.
- SOC integrals generator with atomic mean field approximation☆10Apr 26, 2026Updated last week
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆15Apr 24, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆109Nov 4, 2025Updated 5 months ago
- Yasara plugins for Gromacs users☆34Jan 8, 2024Updated 2 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 3 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Mar 10, 2021Updated 5 years ago
- Semiempirical Extended Tight-Binding Program Package☆783Updated this week
- DOSY processing☆10Mar 11, 2022Updated 4 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A simple X11 molecular viewer☆23Mar 22, 2026Updated last month
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Dec 19, 2023Updated 2 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- The source of the votca-csg and xtp packages☆64Updated this week
- 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
- Resources for teaching quantum chemistry courses in Bonn☆42Apr 23, 2026Updated last week
- Algorithm for identifying hydrogen bond networks in CG proteins to implement Go-like Martini 3 models☆17Oct 25, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆16Feb 17, 2025Updated last year
- The project represents a Python framework for computing the electron transport characteristics using the non-equilibrium Green's function…☆12May 13, 2019Updated 6 years ago
- ☆36Apr 15, 2026Updated 2 weeks ago
- AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum…☆18Jun 23, 2015Updated 10 years ago
- Quantum mechanic mass spectrometry calculation program☆49Aug 1, 2025Updated 9 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 5 months ago