Software
Last updated August 9, 2023.
We develop artificial intelligence tools to enable quantum-accurate simulation of complex and inherently multiscaled systems, on previously inaccessible scales. We are the lead developers of the Chebyshev Interaction Model for Efficient Simulation (ChIMES), a unique physics-informed machine-learned (ML) interatomic potential (IAP) and development framework.
ChIMES models are able to approach quantum-accuracy through a systematically improvable explicitly many-bodied basis comprised of linear combinations of Chebyshev polynomials. In departure from the manifold of available ML-IAPs, ChIMES is the first specifically designed to enable description of condensed phase chemistry under extreme conditions. However, since its initial development, ChIMES has proven extensible to arbitrary problems, spanning structure in ambient water to phase behavior of carbon under 1000s of K and 10’s of GPa.
Beyond generating models, we also develop supporting tools that aim to overcome grand challenges in ML-IAP development, which include, e.g., automation, reproducibility, uncertainty quantification and training set selection.
Selected Examples:
ChIMES Cluster-Based Active Learning for Reacting Systems
A new strategy built upon information entropy and statistical mechanics
(Paper)
ChIMES Cluster-Graph Dissimilarity
A new metric for application-agnostic uncertainty quantification
>Million Atom Simulations Enabled by ChIMES
Predicting shock-driven nanocarbon synthesis with atomic resolution, on scales overlapping with experiment
(Paper)
The ChIMES Suite: AI-driven interatomic models for complex systems
The ChIMES software suite comprises three key modules
ChIMES Least Squares (LSQ)
A basic tool for generating a ChIMES ML-IAP from a fixed training set
ChIMES Calculator
A multi-language API for evaluating ChIMES interactions
Active Learning Driver (ALD)
An AI-driven workflow tool for autonomous ChIMES model development
ChIMES models can be generated via ChIMES LSQ, though the ALD is recommended for all but the most basic problems; the ChIMES calculator is a multi-language API supporting C, C++, Fortran77, Fortran08, and Python3 that can be easily interfaced with other simulation software. The ChIMES calculator includes script for LAMMPS, and the DFTB+ code now ships with native ChIMES support. For additional details, see the software Github and Read the Docs pages linked below each icon. Models developed by our group are available within the ChIMES Calculator Github repository.