Citing ChIMES

Reference Key for Methods/Applications

Key definitions are given below.

Method

Reference Key

2+3-body ChIMES

  1. Carbon-1

ChIMES+DFTB

  1. PuH-DFTB

  2. DNTF-DFTB

  3. TiH-DFTB

  4. QMD-DFTB

Iterative Refinement

  1. CO-1

Carbon Condensation

  1. CO-1

2+3+4-body ChIMES

  1. CO-2

Distributed LASSO

  1. CO-2

Active Learning

  1. CO-2

ChIMES+MSST

  1. HN-1

  2. DNTF-DFTB

Reference Key for Parameter Sets

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

KEY

Material

Bodiedness

T (K)/ \(\rho\) (gcc) Range

Comments

Carbon-1

Molten Carbon

2

5000/2.43

N/A

Carbon-1

Molten Carbon

2

5000/2.43

N/A

Carbon-1

Molten Carbon

2+3

5000/2.43

N/A

Carbon-1

Molten Carbon

2+3

6000/2.25-3.00

N/A

Water-1

Water

2+3

298/1.00

N/A

PuH-DFTB

Pu/H

2+3

0-300/N/A

DFTB \(E_{\mathrm{rep}}\)

CO-1

Carbon Monoxide (1:1)

2+3

6500-9350/2.5

N/A

CO-2

Carbon Monoxide (1:1)

2+3+4

2400/1.79

N/A

HN-1

Hydrazoic Acid H/N

2+3+4

300-4500/1-2

N/A

DNTF-DFTB

3,4-bis(4-nitrofurazan-3-yl)furoxan

2+3

300-9000/1.86-3.4

DFTB correction, Not applicable to other atom type ratios

TiH-DFTB

Ti/H

2+3

N/A/5.5

DFTB \(E_{\mathrm{rep}}\)

QMD-DFTB

C/N/O/H (based on QM database)

2+3

0/ambient

DFTB correction

Reference Key Definitions

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)

  1. 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)

  1. 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)

  1. 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).