Citing

Reference Key for Methods/Applications

Key definitions are given below.

Method

Reference Key

2+3-body ChIMES

  1. Carbon-1

  2. Carbon-2

ChIMES+DFTB

  1. PuH-DFTB

  2. DNTF-DFTB

  3. TiH-DFTB

  4. CHON-DFTB

Condensation Mechanism

  1. COND-1

  2. COND-2

2+3+4-body ChIMES

  1. CO-2

Distributed LASSO

  1. CO-2

Iterative Refinement and Active Learning

  1. CO-1

  2. CO-2

Hierarchical Transfer Learning

  1. CN-1

ChIMES+MSST

  1. HN-1

  2. DNTF-DFTB

  3. N

Cluster-Graph Fingerprinting

  1. Fingerprinting

Reference Key for Parameter Sets

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

KEY

Material

Bodiedness

T (K)

P (GPa)

\(\rho\) (gcc)

Comments

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

Carbon-2

Carbon

2+3

300-10000

0-100

-

N/A

Water-1

Water

2+3

298

0

1.00

N/A

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

CN-1

C/N

2+3

300-9000

0-200

1-4

N/A

N

N

2+3+4

300-8000

0-100

1-4.5

N/A

UH

U/H

2+3

400-1000

-

-

N/A

DNTF-DFTB

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

2+3

300-9000

-

1.86-3.4

DFTB \(E_{\mathrm{rep}}\), Not applicable to other atom type ratios

TiH-DFTB

Titanium Hydride Ti/H

2+3

-

-

5.5

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

CHON-DFTB

C/H/O/N

2+3

-

-

-

N/A

PuH-DFTB

Pu/H

2+3

0-300

-

-

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

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).

Carbon-2

(link)

R.K. Lindsey*, S. Bastea, S. Hamel, Y. Lyu, N. Goldman, V. Lordi, Comput Mater 11, 26 (2025).

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).

CN-1

(link)

R.K. Lindsey*, A. Oladipupo, S. Bastea, B. Steele , I.F.W. Kuo, N. Goldman, ChemRxiv (2025), Working Paper.

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).

COND-2

(link)

R.K. Lindsey*, N. Goldman, L.E. Fried, S. Bastea, Nat. Commun. 13, 1424 (2022).

Water-1

(link)

R.K. Lindsey*, L.E. Fried, N. Goldman, J. Chem. Theory Comput. 15 436 (2019).

HN-1

(link)

H.Pham*, R.K. Lindsey, L.E. Fried, N. Goldman, J. Chem. Phys. 153 224102 (2020).

N

(link)

R.K. Lindsey*, S. Bastea, Y. Lyu, S. Hamel, N. Goldman, L.E. Fried, J. Chem. Phys. 159, 084502 (2023).

UH

(link)

N.Goldman*, A. Soshnikov, R.K. Lindsey, A. Kulkarni, J. Chem. Phys. 160, 094117 (2024).

CHON-DFTB

(link)

H.Pham* , R.K. Lindsey, L.E. Fried, N. Goldman, Phys. Chem. Lett. 13, 2934–2942 (2022).

DNTF-DFTB

(link)

R.K. Lindsey*, S. Bastea*, N. Goldman, L. Fried, ChemRxiv. (2021).

PuH-DFTB

(link)

N.Goldman*, B. Aradi, R.K. Lindsey, L.E. Fried, J. Chem. Theory Comput. 14 2652 (2018).

TiH-DFTB

(link)

N.Goldman*, K. Kweon, R. K. Lindsey, L. E. Fried, T. W. Heo, B, Sadigh, P. Soderlind, A. Landa, A. Perron, J. Jeffries, Chem. Theory Comput. 17, 4435–4448 (2021).

Fingerprinting

(link)

R.K. Lindsey*,B.R. Laubach, ChemRxiv (2025), Working Paper.