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 | Iba2 (45) | 9.840 | 19.191 | 13.764 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Iba2 (45) | 9.651 | 18.915 | 13.993 | 90.00 | 90.00 | 90.00 | -1811.009 eV | 0.84% | Download CIF |
| MACE-OFF | Iba2 (45) | 9.613 | 19.016 | 13.666 | 90.00 | 90.00 | 90.00 | -174768.677 kJ/mol | 0.65% | Download CIF |
| UMA Best | Iba2 (45) | 9.841 | 19.194 | 13.769 | 90.00 | 90.00 | 90.00 | -1806.990 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 23.606 | 9.669 | 13.994 | 90.00 | 126.22 | 90.00 | -1810.436 eV | 35.22% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 23.253 | 9.655 | 14.093 | 90.00 | 127.17 | 90.00 | -174768.426 kJ/mol | 34.84% | Download CIF |
| GAFF+UMA | Cc (9) | 23.320 | 9.823 | 14.025 | 90.00 | 126.83 | 90.00 | -1806.789 eV | 34.70% | 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.