cesmix-mit / InteratomicPotentials.jlLinks
Contains methods and types for a variety of interatomic potentials.
☆30Updated 9 months ago
Alternatives and similar repositories for InteratomicPotentials.jl
Users that are interested in InteratomicPotentials.jl are comparing it to the libraries listed below
Sorting:
- A Julian toolkit for solid-state chemical theory.☆32Updated 2 months ago
- Library that handles atom structures as XYZ files and properties derived from it.☆18Updated 6 months ago
- PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamics workflows.☆22Updated last year
- Julia bindings to chemfiles☆42Updated 5 months ago
- working with crystal structures☆21Updated last year
- Package that provides a integrated Julia workflow for molecular dyanmics simulations.☆17Updated last year
- Julia bindings to the libxc library for exchange-correlation functionals☆24Updated this week
- A Julian abstract interface for atomistic calculators.☆16Updated last year
- ☆40Updated 2 weeks ago
- A repository for calculating Molecular Integrals, based on O-ohata method (1966) and Macmurchie-Davidson (1971)☆44Updated 2 years ago
- A Julian abstract interface for atomic structures.☆94Updated 2 months ago
- Standard input/output package for AtomsBase-compatible structures☆22Updated 2 months ago
- Fundamental scientific algorithms in Julia☆32Updated 3 years ago
- Interface package for featurizing atomic structures☆42Updated 2 years ago
- Julia library to visualize molecules and other chemical structures☆21Updated 6 months ago
- OpenSMILES parser in Julia☆26Updated 3 years ago
- An interface for generating simple crystal structures for molecular dynamics simulations.☆17Updated 5 months ago
- Atomic graph models for molecules and crystals in Julia☆61Updated 3 years ago
- Julia Library for Interatomic Potentials☆87Updated 9 months ago
- Registry for Molecular Simulation Packages☆11Updated 3 years ago
- Polynomials for ML: fast evaluation, batching, differentiation☆13Updated last month
- Tools for crystallographic symmetry analysis☆64Updated 3 months ago
- quantum dynamics simulation environment☆33Updated 3 weeks ago
- Tools for geometric learning☆11Updated 4 months ago
- Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community☆29Updated 2 months ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆12Updated 3 months ago
- A set of tools for analyzing molecular dynamics simulations☆12Updated this week
- Exploring the computational complexity of fermionic quantum systems. Electronic-structure computation and basis-set modeling.☆37Updated this week
- ☆13Updated 6 months ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆22Updated 9 months ago