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) | 17.536 | 3.986 | 21.963 | 90.00 | 93.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.568 | 3.956 | 21.740 | 90.00 | 93.80 | 90.00 | -1055.536 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 17.470 | 3.848 | 21.889 | 90.00 | 93.50 | 90.00 | -102542.583 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 17.579 | 3.996 | 22.003 | 90.00 | 93.66 | 90.00 | -1051.953 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.627 | 3.975 | 21.698 | 90.00 | 91.98 | 90.00 | -1055.292 eV | 0.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.598 | 3.884 | 21.812 | 90.00 | 91.34 | 90.00 | -102542.579 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.643 | 4.046 | 21.867 | 90.00 | 91.20 | 90.00 | -1051.824 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.