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ace-fits

Examples of ACE fits using FitSNAP, and MD with LAMMPS

ase-examples

basicpkg-tutorial-drew

Testing basic python packaging

calgods

Algorithms & data structures in C

configmaker

Making configurations of atoms.

coremltools

Core ML tools contain supporting tools for Core ML model conversion, editing, and validation.

em3

Easy Modular Molecular Mechanics (EM3) program.

fcfd

Force Constant Finite Difference Code

fitsnap

Software for generating SNAP machine-learning interatomic potentials

fitsnap-examples

FitSNAP examples for creating and using potentials

fitsnap.github.io

Software and information related to SNAP and FitSNAP

fitsnap3-feedstock

A conda-smithy repository for fitsnap3.

fs-ensembles

git-tools

hessian

Hessian potential based on a second order Taylor series of the potential energy surface

jarvis-tools-notebooks

A Google-Colab Notebook Collection for Materials Design: https://jarvis.nist.gov/

lammps

Public development project of the LAMMPS MD software package

lammps-hpc

Collection of LAMMPS HPC tips

lammps-transport

LAMMPS examples and scripts for calculating transport properties

lammps.jl

lgps

linear-stability

Reporting on the condition of linear interatomic potentials.

mala-benchmarks

GPU benchmarks for the MALA package

ml-stable-diffusion

Stable Diffusion with Core ML on Apple Silicon

mlp

A Julia package for fitting ML potentials

modecode

Massively parallel vibrational mode calculator.

modulant

Modular artificial neural network trainer

nn_diw

parameta

Parallel metaheuristics for multi-objective optimization problems.

pops

Interatomic potential optimization package.