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) | 18.774 | 14.394 | 6.885 | 90.00 | 99.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.548 | 14.088 | 6.791 | 90.00 | 100.34 | 90.00 | -1205.063 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 18.565 | 13.924 | 6.703 | 90.00 | 100.01 | 90.00 | -137059.681 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 18.763 | 14.359 | 6.876 | 90.00 | 100.03 | 90.00 | -1197.816 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.573 | 13.914 | 6.744 | 90.00 | 99.02 | 90.00 | -1205.054 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.053 | 14.403 | 6.681 | 90.00 | 99.56 | 90.00 | -137059.573 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.211 | 14.727 | 6.882 | 90.00 | 99.10 | 90.00 | -1197.377 eV | 0.97% | 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.