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 (4) | 4.840 | 23.600 | 8.940 | 90.00 | 97.80 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.662 | 23.097 | 8.897 | 90.00 | 97.53 | 90.00 | -644.380 eV | 1.07% | Download CIF |
| MACE-OFF | P21 (4) | 4.809 | 22.978 | 8.511 | 90.00 | 97.16 | 90.00 | -67371.814 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21 (4) | 4.793 | 23.559 | 8.872 | 90.00 | 97.12 | 90.00 | -642.105 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 4.710 | 23.392 | 8.649 | 90.00 | 97.35 | 90.00 | -643.880 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.808 | 23.279 | 8.437 | 90.00 | 97.14 | 90.00 | -67371.794 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 4.818 | 23.611 | 8.568 | 90.00 | 97.27 | 90.00 | -642.080 eV | 0.82% | 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.