HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 31.819 | 10.141 | 16.808 | 90.00 | 116.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.869 | 10.033 | 16.808 | 90.00 | 115.38 | 90.00 | -3286.482 eV | 0.29% | Download CIF |
| MACE-OFF | C2/c (15) | 31.630 | 10.084 | 16.727 | 90.00 | 116.65 | 90.00 | -321131.270 kJ/mol | 0.30% | Download CIF |
| UMA Best | C2/c (15) | 31.823 | 10.142 | 16.811 | 90.00 | 116.35 | 90.00 | -3268.307 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.032 | 10.568 | 16.025 | 90.00 | 114.00 | 90.00 | -3287.374 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.371 | 10.009 | 16.560 | 90.00 | 116.37 | 90.00 | -321131.136 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.163 | 10.423 | 16.205 | 90.00 | 116.07 | 90.00 | -3267.900 eV | 1.27% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.