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I-Shaped Developer
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Marc Descoteaux
@MarcD3
coreen-mullen
@coreen-mullen
megmcca
@megmcca
Aditya Venkatraman
@avenkatraman31
yury-lysogorskiy
@yury-lysogorskiy
Top Repositories
Multi-point order parameters used to quantify chemical ordering in crystal systems.
PACE with compute_pace
Tutorial for automation for atomistic model training
Modules and libraries to generate permutation-adapted atomic cluster expansion (ACE) descriptors. The libraries may be used to generate descriptor labels as well as generalized wigner symbols, used to reduce products of spherical harmonics. There are tools to write potential files compatible with the ML-PACE package in LAMMPS.
Generalized Structure Representation Through Local Atomic Descriptors
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Collection of regression tests for LAMMPS MD code
ML-PACE library from ICAMS with added functionality for compute_pace
lammps-user-pace with updated ace_evaluator arrays for lammps compute
Public development project of the LAMMPS MD software package
Open Source Impact
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