cesmix-mit / InteratomicPotentials.jl
Contains methods and types for a variety interatomic potentials.
☆27Updated 3 months ago
Related projects: ⓘ
- PotentialLearning.jl: Optimize your atomistic data and interatomic potential models in your molecular dynamic workflows.☆21Updated last week
- ☆33Updated 2 weeks ago
- Standard input/output package for AtomsBase-compatible structures☆17Updated last month
- Julia bindings to the libxc library for exchange-correlation functionals☆22Updated 4 months ago
- A Julian toolkit for solid-state chemical theory.☆31Updated 2 months ago
- A Julian abstract interface for atomistic calculators.☆13Updated 3 weeks ago
- Julia bindings to chemfiles☆36Updated last year
- working with crystal structures☆21Updated 2 months ago
- Tools for geometric learning☆11Updated 2 weeks ago
- neighbour list for particle simulations based on matscipy☆11Updated 2 weeks ago
- quantum dynamics simulation environment☆30Updated this week
- Fundamental scientific algorithms in Julia☆32Updated 2 years ago
- A collection of basic routines for Molecular Dynamics simulations implemented in Julia☆12Updated 2 months ago
- A Julian abstract interface for atomic structures.☆82Updated last week
- Libint2 interface to Julia☆12Updated 4 years ago
- Package that provides a integrated Julia workflow for molecular dyanmics simulations.☆15Updated 5 months ago
- Julia library to visualize molecules and other chemical structures☆20Updated 8 months ago
- Registry for Molecular Simulation Packages☆11Updated last year
- Interface package for featurizing atomic structures☆41Updated 10 months ago
- An extension of Unitful.jl for working with atomic units☆20Updated 4 months ago
- Julia language implementation of the Cell Lists algorithm to solve the fixed-radius near neighbors problem including serial and multithre…☆19Updated 3 years ago
- Atomic Cluster Expansion for Modelling Invariant Atomic Properties☆20Updated last week
- 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
- Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community☆25Updated 4 months ago
- Tools for crystallographic symmetry analysis☆55Updated this week
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Updated 3 years ago
- Julia Library for Interatomic Potentials☆83Updated last week
- Library that handles atom structures as XYZ files and properties derived from it.☆13Updated last week
- desambiguation, ForwardDiff over Measurements☆11Updated 11 months ago