Registry for Molecular Simulation Packages
☆11Dec 16, 2022Updated 3 years ago
Alternatives and similar repositories for MolSim
Users that are interested in MolSim are comparing it to the libraries listed below
Sorting:
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- High-performance computation of the Epstein zeta function, including a Python wrapper☆15Feb 6, 2026Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Polynomials for ML: fast evaluation, batching, differentiation☆14Dec 29, 2025Updated 2 months ago
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 4 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- moved to https://github.com/Zhaoyilunnn/qdao☆11Aug 30, 2023Updated 2 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years ago
- ☆11Aug 27, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 5 months ago
- Calculate observables from neural network-based VMC (NN-VMC).☆17Apr 16, 2025Updated 10 months ago
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆20Jan 19, 2026Updated last month
- GPS plugin for NetKet (www.netket.org), introducing new models, optimizers and Fermionic functionality.☆18Nov 24, 2025Updated 3 months ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- A modern C++ library for high-performance configuration interaction methods☆19Feb 3, 2026Updated 3 weeks ago
- Extended XYZ read/write support for Julia☆18Dec 3, 2024Updated last year
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- Computational graph states for variational monte carlo☆17Jul 21, 2019Updated 6 years ago
- A place to store information for the tensor discussions and possible specifications.☆23Jul 2, 2025Updated 7 months ago
- A research-grade quantum chemistry program written in Julia☆67Apr 7, 2021Updated 4 years ago
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 2 weeks ago
- Pull data from the Bureau of Labor Statistics (BLS) directly into Julia☆20Jan 25, 2024Updated 2 years ago
- Interface package for featurizing atomic structures☆42Nov 3, 2023Updated 2 years ago
- Julia Library for Interatomic Potentials☆88Apr 14, 2025Updated 10 months ago
- Wordle in Julia! 🟩🟨🟨⬛️🟩☆20Feb 15, 2022Updated 4 years ago
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Updated this week
- A simple framework for ANOVA on various types of Julia statistical models☆19Jan 4, 2026Updated last month
- An open source program for the description of metastable electronic states in molecules.☆24Apr 26, 2025Updated 10 months ago
- ☆23Jul 23, 2019Updated 6 years ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆23Apr 15, 2025Updated 10 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 4 years ago
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆33Updated this week
- Offload Eigen operations to GPUs☆20Feb 3, 2022Updated 4 years ago
- Julia language implementation of the Cell Lists algorithm to solve the fixed-radius near neighbors problem including serial and multithre…☆19Aug 21, 2021Updated 4 years ago
- Utilities to programmatically query the PubChem database☆28Sep 9, 2025Updated 5 months ago