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 | P21/c (14) | 7.815 | 20.989 | 13.246 | 90.00 | 91.21 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.896 | 20.851 | 13.038 | 90.00 | 90.03 | 90.00 | -1474.248 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 7.620 | 20.667 | 13.098 | 90.00 | 91.69 | 90.00 | -153524.493 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 7.816 | 20.996 | 13.250 | 90.00 | 91.22 | 90.00 | -1470.313 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.993 | 21.202 | 12.869 | 90.00 | 90.54 | 90.00 | -1474.352 eV | 1.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.637 | 21.076 | 13.007 | 90.00 | 90.96 | 90.00 | -153524.467 kJ/mol | 0.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.070 | 21.415 | 12.968 | 90.00 | 90.86 | 90.00 | -1470.035 eV | 1.26% | 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.