DChristensen12/na-ion-electrolyte-solvation-boxes

Na-Ion Electrolyte Solvation Boxes

Periodic simulation boxes of sodium-ion battery electrolytes in extended XYZ format, equilibrated with machine-learned interatomic potentials (MLIPs). Covers 7 sodium salts, 21 solvents/cosolvents, and concentrations from dilute (0.1 M) through water-in-salt (21 M), including carbonate, ether, glyme, ionic liquid, phosphate, and aqueous systems.

Subsets

Subset	Boxes	Protocol	Potential	Status
NVT_OrbMolV2/	79	NVT Langevin (50 ps, 300 K)	OrbMol-v2 (Orbital Materials)	Complete
NVT_OrbMolV2/npt_extended/	4	NVT (50 ps) then NPT (100 ps, 300 K, 1 atm)	OrbMol-v2 (Orbital Materials)	Complete
NPT_FAIRChem-UMA/	83	NPT (300 K, 1 atm)	UMA-s-1.2 (FAIRChem/Meta)	In progress
molecules/	32	n/a	n/a	Input geometries

NVT_OrbMolV2

Initial configurations were packed with Packmol and geometry-optimized with the FIRE algorithm. Systems were then thermalized under NVT Langevin dynamics (50 ps, 300 K) using the OrbMol-v2 potential (Orbital Materials), trained on the OMol25 dataset.

79 equilibrated boxes. NVT does not adjust box volume, so densities reflect the Packmol packing estimate, not the true equilibrium density.

NVT_OrbMolV2/npt_extended

A subset of 4 boxes that were further equilibrated under NPT dynamics (100 ps, 300 K, 1 atm) using OrbMol-v2 to relax the box volume to equilibrium density.

These boxes went through the full NVT then NPT pipeline with a single consistent potential (OrbMol-v2).

NPT_FAIRChem-UMA

Initial configurations were packed with Packmol and geometry-optimized with the FIRE algorithm. Systems were then equilibrated under NPT at 300 K and 1 atm using the OMol25-trained UMA potential (FAIRChem).

83 boxes (the same 79 compositions as the NVT set, plus 4 that failed NVT with OrbMol). These start from FIRE-optimized Packmol configurations directly (no prior NVT) and use NPT to simultaneously thermalize and relax the density. Still in progress, completed boxes get added as they finish.

molecules

32 individual molecule PDB files (ions, solvents, ionic liquid components) used as Packmol inputs. Geometries were generated with RDKit ETKDG + MMFF94 optimization; CTFSI and TTE were corrected with xTB GFN2 optimization and verified against reference bond lengths.

Construction Pipeline

1. 3D geometry construction in Avogadro with Universal Force Field (UFF) optimization, exported as PDB (xTB GFN2 correction applied to CTFSI and TTE)
2. Packing with Packmol, 2.0 Å tolerance, cubic periodic box sized from the target concentration
3. Geometry optimization with FIRE (200 steps) using the OrbMol potential
4. Equilibration under NVT and/or NPT molecular dynamics with an MLIP (see subset descriptions)

Electrolyte Coverage

Salts

NaPF₆, NaClO₄, NaFSI, NaTFSI, NaOTf, NaBF₄, NaDFOB, NaCTFSI, KFSI

Solvents

DME, diglyme, triglyme, tetraglyme, EC, PC, DMC, DEC, EMC, FEC, TMP, TEP, BTFE, TTE, ethyl acetate, methyl propionate, EGDEE, CPME, water

Ionic Liquids

Pyr13FSI, Pyr14TFSI, EMImFSI

Categories

• Carbonate electrolytes (EC/PC/DMC/DEC blends)
• Dilute ether and glyme electrolytes
• High-concentration ether electrolytes (up to 4 M)
• Localized high-concentration electrolytes (LHCE with BTFE/TTE diluents)
• Ionic liquid electrolytes
• Flame-retardant phosphate electrolytes
• Weakly solvating and low-temperature electrolytes
• Aqueous water-in-salt electrolytes (up to 21 M)
• Concentration series (NaPF₆ in diglyme, NaFSI in DME, NaClO₄ in water)
• Anion series (5 anions in DME at 1 M)
• Glyme chain-length series (DME through tetraglyme)
• Cosolvent ratio series (EC:DEC from 1:9 to 9:1)
• LHCE diluent series (varying BTFE content)

Contents: NVT_OrbMolV2 (79 boxes)

File	Electrolyte
NaBF4-NaPF6_EC-PC-1-1_0p5M-0p5M.xyz	0.5 M NaBF4 + 0.5 M NaPF6 in EC:PC 1:1
NaBF4_tetraglyme-TEP-3-7_1M.xyz	1 M NaBF4 in tetraglyme:TEP 3:7
NaCTFSI-NaFSI_water_14p1M-31p5M.xyz	14.1 M NaCTFSI + 31.5 M NaFSI in water
NaClO4_DME_1M.xyz	1 M NaClO4 in DME
NaClO4_DME_1M-r2.xyz	1 M NaClO4 in DME (rep 2)
NaClO4_EC-DEC-1-1_1M.xyz	1 M NaClO4 in EC:DEC 1:1
NaClO4_EC-DMC-1-1_1M.xyz	1 M NaClO4 in EC:DMC 1:1
NaClO4_EC-DME-1-1_1M.xyz	1 M NaClO4 in EC:DME 1:1
NaClO4_EC-PC-1-1_1M.xyz	1 M NaClO4 in EC:PC 1:1
NaClO4_PC_1M.xyz	1 M NaClO4 in PC
NaClO4_water_1M.xyz	1 M NaClO4 in water
NaClO4_water_5M.xyz	5 M NaClO4 in water
NaClO4_water_10M.xyz	10 M NaClO4 in water
NaClO4_water_17M.xyz	17 M NaClO4 in water
NaClO4_water_17M-r2.xyz	17 M NaClO4 in water (rep 2)
NaFSI_diglyme_1M.xyz	1 M NaFSI in diglyme
NaFSI_diglyme-BTFE-1-2_1p2M.xyz	1.2 M NaFSI in diglyme:BTFE 1:2
NaFSI_DME_0p5M.xyz	0.5 M NaFSI in DME
NaFSI_DME_1M.xyz	1 M NaFSI in DME
NaFSI_DME_1M-r2.xyz	1 M NaFSI in DME (rep 2)
NaFSI_DME_2M.xyz	2 M NaFSI in DME
NaFSI_DME_3M.xyz	3 M NaFSI in DME
NaFSI_DME_3p8M.xyz	3.8 M NaFSI in DME
NaFSI_DME_4M.xyz	4 M NaFSI in DME
NaFSI_DME_4M-r2.xyz	4 M NaFSI in DME (rep 2)
NaFSI_DME_5M.xyz	5 M NaFSI in DME
NaFSI_DME_5M-r2.xyz	5 M NaFSI in DME (rep 2)
NaFSI_DME_r-1-1p2.xyz	NaFSI:DME 1:1.2 mol ratio
NaFSI_DME-BTFE-1-2_2p1M.xyz	2.1 M NaFSI in DME:BTFE 1:2
NaFSI_DME-BTFE_r-1-1p2-1.xyz	NaFSI:DME:BTFE 1:1.2:1 mol ratio
NaFSI_DME-BTFE_r-1-1p2-2.xyz	NaFSI:DME:BTFE 1:1.2:2 mol ratio
NaFSI_DME-BTFE_r-1-1p2-3.xyz	NaFSI:DME:BTFE 1:1.2:3 mol ratio
NaFSI_DME-TTE_r-1-2p25-3.xyz	NaFSI:DME:TTE 1:2.25:3 mol ratio
NaFSI-KFSI_DME_1M-0p05M.xyz	1 M NaFSI + 0.05 M KFSI in DME
NaFSI_Pyr13FSI_3p8M.xyz	3.8 M NaFSI in Pyr13FSI
NaFSI_Pyr13FSI_r-1-9.xyz	NaFSI:Pyr13FSI 1:9 mol ratio
NaFSI_TMP_3p3M.xyz	3.3 M NaFSI in TMP
NaFSI_water_21M.xyz	21 M NaFSI in water
NaOTf_diglyme_1M.xyz	1 M NaOTf in diglyme
NaOTf_DME_1M.xyz	1 M NaOTf in DME
NaOTf_DME_1M-r2.xyz	1 M NaOTf in DME (rep 2)
NaOTf_tetraglyme_1M.xyz	1 M NaOTf in tetraglyme
NaOTf_water_9p26M.xyz	9.26 M NaOTf in water
NaPF6_diglyme_0p4M.xyz	0.4 M NaPF6 in diglyme
NaPF6_diglyme_0p4M-r2.xyz	0.4 M NaPF6 in diglyme (rep 2)
NaPF6_diglyme_0p6M.xyz	0.6 M NaPF6 in diglyme
NaPF6_diglyme_0p8M.xyz	0.8 M NaPF6 in diglyme
NaPF6_diglyme_1M.xyz	1 M NaPF6 in diglyme
NaPF6_diglyme_1M-r2.xyz	1 M NaPF6 in diglyme (rep 2)
NaPF6_diglyme_1M-r3.xyz	1 M NaPF6 in diglyme (rep 3)
NaPF6_diglyme_2p5M.xyz	2.5 M NaPF6 in diglyme
NaPF6_diglyme_2p5M-r2.xyz	2.5 M NaPF6 in diglyme (rep 2)
NaPF6_diglyme-TMP-1-1_1M.xyz	1 M NaPF6 in diglyme:TMP 1:1
NaPF6_DME_1M.xyz	1 M NaPF6 in DME
NaPF6_DME_1M-r2.xyz	1 M NaPF6 in DME (rep 2)
NaPF6_DME_1M_FEC5wt.xyz	1 M NaPF6 in DME + 5 wt% FEC
NaPF6_DME-TMP-7-3_1M.xyz	1 M NaPF6 in DME:TMP 7:3
NaPF6_EA_1M_FEC5wt.xyz	1 M NaPF6 in ethyl acetate + 5 wt% FEC
NaPF6_EC-DEC-1-1_1M.xyz	1 M NaPF6 in EC:DEC 1:1
NaPF6_EC-DEC-1-9_1M.xyz	1 M NaPF6 in EC:DEC 1:9
NaPF6_EC-DEC-3-7_1M.xyz	1 M NaPF6 in EC:DEC 3:7
NaPF6_EC-DEC-3-7_1M_FEC2wt.xyz	1 M NaPF6 in EC:DEC 3:7 + 2 wt% FEC
NaPF6_EC-DEC-7-3_1M.xyz	1 M NaPF6 in EC:DEC 7:3
NaPF6_EC-DEC-9-1_1M.xyz	1 M NaPF6 in EC:DEC 9:1
NaPF6_EC-DMC-1-1_1M.xyz	1 M NaPF6 in EC:DMC 1:1
NaPF6_EC-PC-1-1_1M.xyz	1 M NaPF6 in EC:PC 1:1
NaPF6_EGDEE-CPME-1-1_1M.xyz	1 M NaPF6 in EGDEE:CPME 1:1
NaPF6_EMC-FEC-1-1_0p6M.xyz	0.6 M NaPF6 in EMC:FEC 1:1
NaPF6_MP_1M_FEC5wt.xyz	1 M NaPF6 in methyl propionate + 5 wt% FEC
NaPF6-NaDFOB_EC-DEC-3-7_1M-0p1M.xyz	1 M NaPF6 + 0.1 M NaDFOB in EC:DEC 3:7
NaPF6-NaFSI_DME_0p8M-0p2M.xyz	0.8 M NaPF6 + 0.2 M NaFSI in DME
NaPF6_PC_1M.xyz	1 M NaPF6 in PC
NaPF6_PC_1M_EMImFSI10molpct.xyz	1 M NaPF6 in PC + 10 mol% EMImFSI
NaPF6_tetraglyme_1M.xyz	1 M NaPF6 in tetraglyme
NaPF6_tetraglyme_1M-r2.xyz	1 M NaPF6 in tetraglyme (rep 2)
NaPF6_triglyme_1M.xyz	1 M NaPF6 in triglyme
NaTFSI_DME_1M.xyz	1 M NaTFSI in DME
NaTFSI_EC-DMC-1-1_1M.xyz	1 M NaTFSI in EC:DMC 1:1
NaTFSI_PC_1M.xyz	1 M NaTFSI in PC

Total: 79 boxes

Naming Convention

Files follow the pattern: salt_solvent_concentration.xyz

Concentration Units

• M is molar (mol/L of solution)
• 0p5M is 0.5 M, the letter p stands in for the decimal point
• r-1-2p25-3 is a molar ratio (salt:solvent:diluent), prefixed with r

Salt Abbreviations

Abbreviation	Formula	Full Name
NaPF6	NaPF₆	Sodium hexafluorophosphate
NaClO4	NaClO₄	Sodium perchlorate
NaFSI	NaN(SO₂F)₂	Sodium bis(fluorosulfonyl)imide
NaTFSI	NaN(SO₂CF₃)₂	Sodium bis(trifluoromethanesulfonyl)imide
NaOTf	NaCF₃SO₃	Sodium trifluoromethanesulfonate (triflate)
NaBF4	NaBF₄	Sodium tetrafluoroborate
NaDFOB	NaBF₂(C₂O₄)	Sodium difluoro(oxalato)borate
NaCTFSI	NaN(CN)(SO₂CF₃)	Sodium cyano(trifluoromethanesulfonyl)imide
KFSI	KN(SO₂F)₂	Potassium bis(fluorosulfonyl)imide

Solvent Abbreviations

Abbreviation	Full Name
DME	1,2-Dimethoxyethane (monoglyme)
diglyme	Diethylene glycol dimethyl ether
triglyme	Triethylene glycol dimethyl ether
tetraglyme	Tetraethylene glycol dimethyl ether
EC	Ethylene carbonate
PC	Propylene carbonate
DMC	Dimethyl carbonate
DEC	Diethyl carbonate
EMC	Ethyl methyl carbonate
FEC	Fluoroethylene carbonate
TMP	Trimethyl phosphate
TEP	Triethyl phosphate
BTFE	Bis(2,2,2-trifluoroethyl) ether
TTE	1,1,2,2-Tetrafluoroethyl 2,2,3,3-tetrafluoropropyl ether
EA	Ethyl acetate
MP	Methyl propionate
EGDEE	Ethylene glycol diethyl ether (1,2-diethoxyethane)
CPME	Cyclopentyl methyl ether
Pyr13FSI	N-methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide
Pyr14TFSI	N-butyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide
EMImFSI	1-Ethyl-3-methylimidazolium bis(fluorosulfonyl)imide

Other Notation

Notation	Meaning
-r2, -r3	Independent replicate (same composition, different random packing)
FEC2wt, FEC5wt	Additive at 2 or 5 weight percent
EMImFSI10molpct	Additive at 10 mol percent
EC-DEC-3-7	Mixed solvent with volume ratio (EC:DEC = 3:7)
r-1-1p2-3	Molar ratio specification (salt:solvent:diluent = 1:1.2:3)

Citation

If you use this dataset, please cite the OMol25 dataset and the respective MLIP models:

• OMol25: Levine et al., "The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models," 2025.
• OrbMol-v2: Orbital Materials, orb-models
• UMA: FAIRChem/Meta, fairchem