Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

01 July 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We demonstrate that accurate linear force fields can be built using the Atomic Cluster Ex- pansion (ACE) framework for molecules. Our model is built from body ordered symmetric polynomials which makes it a natural exten- sion of traditional molecular mechanics force fields, and the large number of free parameters allows sufficient flexibility that it reaches the accuracy typical of recently proposed machine learning based approaches. We test our model on the MD17 and ISO17 data sets and also on a larger, more flexible molecule, and compare to leading machine learning models as well as re- fitted empirical force fields. We show that the linear body ordered ACE model has excellent transferability for properties beyond raw energy and force RMSE, both for molecular dynamics at different temperatures and for configurations very far from the training set including dihedral scans and even bond breaking.


Atomic Cluster Expansion
Force Field
Machine Learning
Machine Learning Force Field
molecular mechanics
Interatomic potential
molecular modelling
molecular dynamics

Supplementary materials

Supporting Information for Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE
Supporting Information for the manuscript.


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.