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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- Polynomials for ML: fast evaluation, batching, differentiation☆14Jun 17, 2026Updated last week
- High-performance computation of the Epstein zeta function, including Python, Julia and Mathematica bindings☆16Jun 16, 2026Updated 2 weeks ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- moved to https://github.com/Zhaoyilunnn/qdao☆10Aug 30, 2023Updated 2 years ago
- ☆11Jun 11, 2026Updated 2 weeks ago
- Calculate observables from neural network-based VMC (NN-VMC).☆19Apr 16, 2025Updated last year
- Extended XYZ read/write support for Julia☆18Jun 17, 2026Updated last week
- Repository for PseudopotentialLibrary.org website and database☆17Sep 17, 2025Updated 9 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Interface package for featurizing atomic structures☆42Nov 3, 2023Updated 2 years 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.
- GPS plugin for NetKet (www.netket.org), introducing new models, optimizers and Fermionic functionality.☆19Nov 24, 2025Updated 7 months ago
- Computational graph states for variational monte carlo☆17Jul 21, 2019Updated 6 years ago
- A modern C++ library for high-performance configuration interaction methods☆21Apr 27, 2026Updated 2 months ago
- A place to store information for the tensor discussions and possible specifications.☆24Jun 17, 2026Updated last week
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated last year
- A research-grade quantum chemistry program written in Julia☆68Apr 7, 2021Updated 5 years ago
- The mainline development distribution for QWalk☆35Sep 30, 2019Updated 6 years ago
- optking: A molecular geometry optimization program☆27Jun 1, 2026Updated 3 weeks ago
- Julia Library for Interatomic Potentials☆88Apr 14, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Donostia Natural Orbital Functional Software☆26May 18, 2026Updated last month
- Molecular simulation in Julia☆481Updated this week
- Tools for geometric learning☆12Sep 26, 2025Updated 9 months ago
- A Julian abstract interface for atomic structures.☆98Jun 22, 2026Updated last week
- davidson iterative diagonalizer☆12Jun 30, 2021Updated 5 years ago
- An extension of Unitful.jl for working with atomic units☆23Apr 25, 2024Updated 2 years ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆23Apr 15, 2025Updated last year
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Aug 18, 2022Updated 3 years 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.
- 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
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Updated this week
- thread-safe and flexible temporary arrays and object cache for semi-manual memory management☆15Jul 28, 2023Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 7 months ago
- ☆23Jul 23, 2019Updated 6 years ago
- Frontier GPU multi-physics solvers☆13May 18, 2026Updated last month
- Offload Eigen operations to GPUs☆20Feb 3, 2022Updated 4 years ago