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) | 8.569 | 6.333 | 23.340 | 90.00 | 91.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.526 | 6.033 | 23.495 | 90.00 | 93.40 | 90.00 | -822.210 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 8.320 | 6.454 | 23.042 | 90.00 | 90.50 | 90.00 | -112969.997 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 8.581 | 6.343 | 23.365 | 90.00 | 91.43 | 90.00 | -820.129 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.611 | 6.018 | 24.588 | 90.00 | 102.55 | 90.00 | -822.161 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.329 | 6.354 | 23.486 | 90.00 | 100.99 | 90.00 | -112969.907 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.563 | 6.340 | 24.028 | 90.00 | 102.71 | 90.00 | -819.778 eV | 1.56% | 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.