A general purpose library to study vibrational problems using diffusion monte carlo
☆17May 21, 2026Updated 2 months ago
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 11 months ago
- MLQD is a Python Package for Machine Learning-based Quantum Dissipative Dynamics☆18Sep 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☆76Jul 17, 2026Updated 3 weeks ago
- Library that handles atom structures as XYZ files and properties derived from it.☆18Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Diffusion Monte Carlo method☆12Nov 2, 2018Updated 7 years ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆16Jun 19, 2026Updated last month
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆11Mar 21, 2013Updated 13 years ago
- SeQuant: second quantization toolkit☆16Nov 19, 2022Updated 3 years ago
- MOPAC wrapper providing the PM6-ML correction☆24Mar 23, 2026Updated 4 months ago
- Automatic MR based on PySCF☆18Jan 25, 2026Updated 6 months ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated 2 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.
- ☆12Apr 16, 2018Updated 8 years ago
- ☆50Mar 27, 2026Updated 4 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆21Jun 1, 2021Updated 5 years ago
- NITROGEN is a Python package for rovibronic calculations for small molecules.☆17Jun 17, 2026Updated last month
- ☆10Sep 27, 2024Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 2 months ago
- MPI parallelization for PySCF☆36Nov 1, 2024Updated last year
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 3 years ago
- ☆70Jul 9, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆13Jan 29, 2026Updated 6 months ago
- Coupled-cluster package written in Python.☆50May 28, 2026Updated 2 months ago
- I can't believe it's NonAbelian!☆33Jul 30, 2026Updated last week
- ☆67Dec 9, 2024Updated last year
- Repo for paper: stochastic tensor contraction for quantum chemistry☆24Jul 21, 2026Updated 3 weeks ago
- ☆27Updated this week
- Molecular structure optimizer☆132Jul 18, 2026Updated 3 weeks ago
- Wave-function analysis tool library☆28Mar 29, 2026Updated 4 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 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.
- ☆30Jul 15, 2025Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆52Aug 3, 2026Updated last week
- ☆39Sep 26, 2025Updated 10 months ago
- Fast and flexible nonadiabatic molecular dynamics in Julia!☆70Aug 4, 2026Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆26Jan 4, 2026Updated 7 months ago
- ☆19Jul 25, 2022Updated 4 years ago
- An open source program for the description of metastable electronic states in molecules.☆25Apr 27, 2026Updated 3 months ago