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) | 7.854 | 31.746 | 7.298 | 90.00 | 117.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.830 | 29.451 | 7.324 | 90.00 | 110.81 | 90.00 | -1051.833 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 7.429 | 32.142 | 7.274 | 90.00 | 114.85 | 90.00 | -135589.164 kJ/mol | 1.40% | Download CIF |
| UMA | P21/c (14) | 7.992 | 31.267 | 7.242 | 90.00 | 112.14 | 90.00 | -1047.731 eV | 1.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.359 | 31.853 | 7.324 | 90.00 | 115.51 | 90.00 | -1052.318 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.380 | 32.494 | 7.238 | 90.00 | 115.38 | 90.00 | -136717.583 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.825 | 32.141 | 7.438 | 90.00 | 116.91 | 90.00 | -1047.180 eV | 0.64% | 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.