GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
☆29Sep 28, 2021Updated 5 years ago
Alternatives and similar repositories for xtp
Users that are interested in xtp 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 C++ software tool for generating and analyzing model bulk heterojunction morphologies in a parallel computing environment☆12Nov 27, 2020Updated 5 years ago
- The source of the votca-csg and xtp packages☆67Updated this week
- Coarse-graining potentials from atomistic references made easy☆26Sep 27, 2021Updated 5 years ago
- Statistical models to predict new materials☆14May 9, 2023Updated 3 years ago
- Excimontec is an open-source KMC simulation software package for modeling the optoelectronic processes in organic semiconductor materials…☆37Sep 26, 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.
- Multipurpose ab initio MD program.☆15Sep 3, 2026Updated last month
- gammcor code☆12Sep 29, 2026Updated last week
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- Powering docs.labdao.xyz. All LabDAO project documentation is deployed via this repository.☆13Apr 26, 2023Updated 3 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- Absorption, fluorescence and phosphorescence spectrum simulations. Intersystem crossing (ISC) rate calculations. Förster radius and singl…☆10Updated this week
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆35Apr 18, 2023Updated 3 years ago
- gpvdm☆11Apr 7, 2022Updated 4 years ago
- Tools for phase field crystal modeling of two-dimensional materials.☆20Oct 27, 2019Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 5 years ago
- Library for calculating exact ligand cone angles☆14Aug 21, 2022Updated 4 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 3 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 8 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆30May 13, 2025Updated last year
- Open Source Exascale Quantum Chemistry Software☆34Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆23Feb 3, 2025Updated last year
- 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 interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 3 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated 2 years ago
- Mixed graph Laplacian upscaling and solvers☆13Jan 7, 2025Updated last year
- ☆15Aug 3, 2026Updated 2 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 5 years ago
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- A lightweight, object-oriented C++ library that contains a general framework for creating custom kinetic Monte Carlo simulation software …☆25Aug 29, 2020Updated 6 years ago
- ☆12Jun 11, 2026Updated 3 months 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 open-source C++ software for efficient nanoscale quantum transport simulations☆10Sep 21, 2019Updated 7 years ago
- Source code of the numerical model developed by Bogoni et al. WRR 2017 to simulate the long-term migration of meandering rivers flowing a…☆12Mar 1, 2022Updated 4 years ago
- Cloud Hackathon for Arm-based HPC with AWS and Arm☆31May 20, 2022Updated 4 years ago
- kMap.py is a python based program for simulation and data analysis in photoemission tomography.☆24Aug 24, 2026Updated last month
- Julia package for the quantum cluster theories in condensed matter physics, including cluster perturbation theory (CPT), variational clus…☆13Sep 22, 2026Updated 2 weeks ago
- A Chrome extension to add Sci-HUB or Lib-Gen download icons to every DOI-link on the page, with various other small changes to make scien…☆20Oct 9, 2023Updated 3 years ago
- Quantum systems containing matrix elements for second quantized solvers☆11Oct 30, 2024Updated last year