☆32Aug 14, 2022Updated 4 years ago
Alternatives and similar repositories for MLinQCbook22
Users that are interested in MLinQCbook22 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Generation of visualization dashboards for reaction networks in AutoMeKin, including networks, energies, molecular models and profiles, b…☆10Sep 1, 2025Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆34Jul 10, 2022Updated 4 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated last year
- ☆10Updated this week
- Automated chemical reaction networking with long-timescale kinetic simulations in Julia☆11Aug 2, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 3 years ago
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated 2 years ago
- QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bo…☆12Updated this week
- A GUI program for plotting Minimal energy path on potential energy surface.☆45Jan 18, 2021Updated 5 years ago
- 《现代量子化学》汉化版☆199Sep 8, 2026Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆63Oct 22, 2026Updated 2 weeks 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.
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆15Aug 5, 2026Updated 3 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆58Updated this week
- Useful scripts in Computaional Material Science.☆24Updated this week
- Density matrix embedding theory for periodic systems☆19Dec 3, 2021Updated 4 years ago
- ☆22Nov 29, 2021Updated 4 years ago
- ☆49Feb 17, 2026Updated 8 months ago
- QM/MM Study Group☆15Jan 22, 2019Updated 7 years ago
- ☆14Jan 22, 2025Updated last year
- ☆13May 28, 2026Updated 5 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Simple Hartree-Fock codes in Python, C++, fortran☆15Mar 3, 2018Updated 8 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- Codes for learning how to numerically simulate quantum and classical mechanics☆18Apr 2, 2025Updated last year
- MRH's research code☆35Updated this week
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- A general implementation of cosmo-sac models☆10Feb 26, 2021Updated 5 years ago
- decodense: Atom- and orbital-wise decompositions of mean-field molecular properties.☆14Updated this week
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Jun 11, 2026Updated 4 months ago
- 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.
- Layer Integrated Toolkit and Engine for Simulations of Photo-induced Phenomena☆10Jul 17, 2026Updated 3 months ago
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation.☆22Sep 15, 2026Updated last month
- Spin-adapted TD-DFT for open-shell systems☆15Oct 30, 2026Updated last week
- ab-Initio Configuration Sampling tool kit (abICS)☆21Oct 28, 2026Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆134Updated this week
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 5 years ago