JuliaMolSim / MolSim
Registry for Molecular Simulation Packages
☆11Updated last year
Related projects ⓘ
Alternatives and complementary repositories for MolSim
- Julia bindings to the libxc library for exchange-correlation functionals☆22Updated this week
- A Julian toolkit for solid-state chemical theory.☆31Updated 4 months ago
- neighbour list for particle simulations based on matscipy☆11Updated 2 months ago
- Contains methods and types for a variety interatomic potentials.☆27Updated 5 months ago
- Libint2 interface to Julia☆13Updated 4 years ago
- working with crystal structures☆21Updated 4 months ago
- A Julian abstract interface for atomistic calculators.☆14Updated 2 months ago
- Julia bindings to chemfiles☆37Updated this week
- Standard input/output package for AtomsBase-compatible structures☆18Updated this week
- PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamic workflows.☆21Updated this week
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆20Updated 4 years ago
- quantum dynamics simulation environment☆30Updated 3 weeks ago
- Julia library to visualize molecules and other chemical structures☆20Updated 10 months ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Updated 3 years ago
- Tools for geometric learning☆11Updated 2 months ago
- Fundamental scientific algorithms in Julia☆32Updated 2 years ago
- A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)☆45Updated last year
- Provides basic data structures and helpful functions for manipulating structures, generating input files, pre-running error checks, etc.☆14Updated this week
- Library that handles atom structures as XYZ files and properties derived from it.☆15Updated 2 months ago
- Interface package for featurizing atomic structures☆42Updated last year
- A Julian abstract interface for atomic structures.☆84Updated this week
- ☆11Updated 6 months ago
- ☆12Updated this week
- Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community☆25Updated this week
- A Julia package for fitting the equation of state of solids, and more☆13Updated last week
- ☆34Updated 2 weeks ago
- Julia Bindings for Atomic Simulation Environment☆34Updated 4 years ago
- Fast, hackable molecular integrals☆12Updated last year
- DFT control☆11Updated last year
- Extended XYZ read/write support for Julia☆13Updated this week