JuliaMolSim / MolSimLinks
Registry for Molecular Simulation Packages
☆11Updated 2 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☆14Updated 4 years ago
- ☆39Updated this week
- ☆12Updated last month
- Julia bindings to the libxc library for exchange-correlation functionals☆23Updated 2 weeks ago
- Julia library to visualize molecules and other chemical structures☆21Updated last month
- Julia bindings to chemfiles☆41Updated last week
- A Julian abstract interface for atomic structures.☆89Updated 2 weeks ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Updated 4 years ago
- Contains methods and types for a variety of interatomic potentials.☆29Updated 3 months ago
- Standard input/output package for AtomsBase-compatible structures☆22Updated last week
- working with crystal structures☆21Updated last year
- A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)☆43Updated 2 years ago
- A Julian toolkit for solid-state chemical theory.☆31Updated last year
- Julia Library for Interatomic Potentials☆87Updated 4 months ago
- Interface package for featurizing atomic structures☆42Updated last year
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆36Updated last week
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆21Updated 5 years ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆12Updated 9 months ago
- A Julian abstract interface for atomistic calculators.☆16Updated 9 months ago
- Extended XYZ read/write support for Julia☆17Updated 8 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 4 months ago
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Updated 2 weeks ago
- Library that handles atom structures as XYZ files and properties derived from it.☆17Updated 3 weeks ago
- Julia package towards classical molecular modeling of nanoporous materials☆54Updated last year
- A set of tools for analyzing molecular dynamics simulations☆10Updated 3 weeks ago
- Fundamental scientific algorithms in Julia☆33Updated 3 years ago
- Tools for crystallographic symmetry analysis☆61Updated this week
- A mathematical look on density-functional theory and DFTK☆34Updated 4 years ago
- Fast, hackable molecular integrals☆12Updated 2 years ago
- Tools for geometric learning☆11Updated 11 months ago