Citing ChIMES

Reference Key for Methods/Applications

Key definitions are given below.

Method	Reference Key
2+3-body ChIMES	Carbon-1
ChIMES+DFTB	PuH-DFTB DNTF-DFTB TiH-DFTB QMD-DFTB
Iterative Refinement	CO-1
Carbon Condensation	CO-1
2+3+4-body ChIMES	CO-2 Carbon-2.0.Small Carbon-2.0.Large CN-hierarch
Distributed LASSO	CO-2
Active Learning	CO-2
ChIMES+MSST	HN-1 DNTF-DFTB

Parameter set and key name are interchangeable. Key definitions are given below.

Corresponding authors are indicated with an asterisk (*).

Key	Link	Definition
Carbon-1	(link)	R.K. Lindsey*, L.E. Fried, N. Goldman, J. Chem. Theory Comput., 13 6222 (2017).
PuH-DFTB	(link)	Goldman*, B. Aradi, R.K. Lindsey, L.E. Fried, J. Chem. Theory Comput. 14 2652 (2018).
Water-1	(link)	R.K. Lindsey*, L.E. Fried, N. Goldman, J. Chem. Theory Comput. 15 436 (2019).
CO-1	(link)	R.K. Lindsey, N. Goldman, L.E. Fried, S. Bastea, J. Chem. Phys. 153* 054103 (2020).
CO-2	(link)	R.K. Lindsey, L.E. Fried, N. Goldman, S. Bastea, J. Chem. Phys. 153* 134117 (2020).
COND-1	(link)	M.R. Armstrong, R.K. Lindsey, N. Goldman, M.H. Nielsen, E. Stavrou, L.E. Fried, J.M. Zaug, S. Bastea*, Nat, Commun. 11 353 (2020).
HN-1	(link)	Pham, R.K. Lindsey, L.E. Fried, N. Goldman, J. Chem. Phys. 153* 224102 (2020).
DNTF-DFTB	(link)	R.K. Lindsey, S. Bastea, N. Goldman, L. Fried, J. Chem. Phys. 154 164115 (2021).
TiH-DFTB	(link)	Goldman*, K. Kweon, R.K. Lindsey, L.E. Fried, T.W. Heo, B. Sadigh, P. Soderlind, A. Landa, A. Perron, J. Jeffries, B. Wood, J. Chem. Theory Comput. 17 4435 (2021).
QMD-DFTB	(link)	C.H. Pham*, R.K. Lindsey, L.E. Fried, N. Goldman, J. Phys. Chem. Lett. 13 2934 (2022).
Carbon-2.0	(link)	R.K. Lindsey* S. Bastea, S. Hamel, Y. Lyu, N. Goldman, V. Lordi, npj Comput. Mater. 11 26 (2025).
CN-hierarch	(link)	R.K. Lindsey*, A.D. Oladipupo, S. Bastea, B.A. Steele, F.W. Kuo, N. Goldman, Under Review: npj Comput. Mater. (2025).