A general purpose library to study vibrational problems using diffusion monte carlo
☆17Sep 26, 2024Updated last year
Alternatives and similar repositories for pyvibdmc
Users that are interested in pyvibdmc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated 7 months ago
- MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics☆16Sep 3, 2024Updated last year
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Jan 19, 2026Updated 2 months ago
- Library that handles atom structures as XYZ files and properties derived from it.☆18Aug 5, 2025Updated 7 months ago
- 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.
- Diffusion Monte Carlo method☆12Nov 2, 2018Updated 7 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆10Mar 21, 2013Updated 13 years ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Mar 18, 2026Updated last week
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆12Updated this week
- ☆12Apr 16, 2018Updated 7 years ago
- Automatic MR based on PySCF☆17Jan 25, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 4 years ago
- ☆10Sep 27, 2024Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆33Jul 28, 2025Updated 7 months ago
- Coupled-cluster package written in Python.☆48Nov 17, 2025Updated 4 months ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated last month
- ☆66Dec 10, 2025Updated 3 months ago
- NITROGEN is a Python package for rovibronic calculations for small molecules.☆17Oct 8, 2025Updated 5 months 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.
- ☆65Dec 9, 2024Updated last year
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- ☆29Jul 15, 2025Updated 8 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- ☆37Sep 26, 2025Updated 5 months ago
- ☆19Jul 25, 2022Updated 3 years ago
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆25Jan 4, 2026Updated 2 months ago
- AI-enhanced computational chemistry☆138Mar 9, 2026Updated 2 weeks ago
- Wave-function analysis tool library☆27Oct 7, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- An open source program for the description of metastable electronic states in molecules.☆24Mar 10, 2026Updated 2 weeks ago
- A Fortran implementation of Ryu algorithm☆16Feb 14, 2023Updated 3 years ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆67Updated this week
- MOPAC wrapper providing the PM6-ML correction☆22Jul 4, 2025Updated 8 months ago
- Fortran 2008 interface bindings to Lua 5.3☆18Sep 26, 2023Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Nov 1, 2016Updated 9 years ago
- Call ncnn from Fortran☆18Dec 18, 2022Updated 3 years ago