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) | 6.580 | 7.930 | 5.594 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 6.525 | 8.913 | 5.286 | 90.00 | 90.00 | 90.00 | -215.095 eV | 3.13% | Download CIF |
| MACE-OFF | P21212 (18) | 6.329 | 7.562 | 5.573 | 90.00 | 90.00 | 90.00 | -18742.395 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21212 (18) | 6.561 | 7.907 | 5.571 | 90.00 | 90.00 | 90.00 | -214.525 eV | 0.16% | Download CIF |
| GAFF+MACE | P21212 (18) | 6.727 | 8.547 | 5.316 | 90.00 | 90.00 | 90.00 | -215.074 eV | 2.50% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 6.375 | 7.487 | 5.592 | 90.00 | 90.00 | 90.00 | -18742.396 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21212 (18) | 6.598 | 7.793 | 5.610 | 90.00 | 90.00 | 90.00 | -214.520 eV | 0.38% | 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.