Computational Chemistry
☆19Dec 9, 2019Updated 6 years ago
Alternatives and similar repositories for CBE60547
Users that are interested in CBE60547 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jan 31, 2023Updated 3 years ago
- ☆15Nov 29, 2023Updated 2 years ago
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 8 years ago
- 2016: Molecular dynamics simulation of an Argon gas☆15Jun 24, 2016Updated 9 years ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 3 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 calculations in Mathematica☆14Dec 18, 2025Updated 4 months ago
- Hartree Fock solver☆26Apr 1, 2018Updated 8 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 9 months ago
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆57Feb 4, 2026Updated 2 months ago
- The TurboGAP code☆21Apr 8, 2026Updated last week
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.☆23Sep 7, 2025Updated 7 months ago
- Nonlinear and Stochastic Optimization. https://ndcbe.github.io/CBE60499/☆18Apr 20, 2023Updated 2 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.
- A Python module for scripting with Q-Chem☆14Aug 16, 2022Updated 3 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 4 years ago
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 4 years ago
- Equilibrium ED solver for finite fermionic models that can compute Keldysh Green's functions☆15Jan 4, 2026Updated 3 months ago
- Advanced Chemical Engineering Thermodynamics☆25Dec 9, 2017Updated 8 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14May 13, 2025Updated 11 months ago
- Hartree-Fock C++ code☆35Dec 27, 2025Updated 3 months ago
- Numerical implementation of Berry curvature calculation for tight binding Hamiltonians☆16Sep 18, 2019Updated 6 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 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.
- AtomGPT.org API Usage Examples Paper: https://arxiv.org/abs/2512.11935 Docs: https://atomgptlab.github.io/agapi/☆32Mar 30, 2026Updated 2 weeks ago
- Solver for the Semiconductor Bloch Equations describing optical response of a semiconductor nano-structure on an optical excitation.☆19Jun 12, 2025Updated 10 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- Library for the numerical simulation of open quantum systems.☆15Apr 8, 2026Updated last week
- Practical AI/ML for Computational Biology and Chemistry Workshop☆20Jun 20, 2022Updated 3 years ago
- Welcome to the Applied Computational Fluid Dynamics (CFD) Tutorials repository. This repository contains a series of hands-on tutorials d…☆15Nov 10, 2024Updated last year
- GitHub app that checks for self-approved commits in pull requests☆11Jul 6, 2025Updated 9 months ago
- ☆43Dec 13, 2025Updated 4 months ago
- Repository for #30DayMapChallenge - 2021☆12Mar 14, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Calculate allowed interactions in QED☆10Nov 2, 2022Updated 3 years ago
- TRAMP integration for kubernetes containers☆35Aug 19, 2019Updated 6 years ago
- Lecture notes and exercises carried out as part of the Quantum Mechanics 1 course taught at Yachay Tech University.☆15Jan 27, 2026Updated 2 months ago
- Computes the Henry coefficient of methane in IRMOF-1☆10Oct 5, 2021Updated 4 years ago
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 8 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- A simple Panel-based dashboard visualizing geotagged tweets with hvplot and Datashader.☆17Mar 25, 2024Updated 2 years ago