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 | P21212 (18) | 12.985 | 18.400 | 13.727 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 12.769 | 17.924 | 13.540 | 90.00 | 90.00 | 90.00 | -2106.424 eV | 0.93% | Download CIF |
| MACE-OFF | P21212 (18) | 12.445 | 17.987 | 13.600 | 90.00 | 90.00 | 90.00 | -268862.871 kJ/mol | 1.22% | Download CIF |
| UMA Best | P21212 (18) | 12.984 | 18.398 | 13.723 | 90.00 | 90.00 | 90.00 | -2095.575 eV | 0.01% | Download CIF |
| GAFF+MACE | P21212 (18) | 12.773 | 17.929 | 13.467 | 90.00 | 90.00 | 90.00 | -2106.453 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 12.458 | 18.095 | 13.520 | 90.00 | 90.00 | 90.00 | -268862.840 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21212 (18) | 12.960 | 18.409 | 13.656 | 90.00 | 90.00 | 90.00 | -2095.082 eV | 0.13% | 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.