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 | P-1 (2) | 9.105 | 11.882 | 13.744 | 83.08 | 86.64 | 89.40 | - | - | Download CIF |
| MACE | P-1 (2) | 8.980 | 11.810 | 13.315 | 81.96 | 87.10 | 88.59 | -988.689 eV | 1.07% | Download CIF |
| MACE-OFF | P-1 (2) | 8.761 | 11.543 | 13.461 | 82.64 | 86.68 | 89.23 | -110009.466 kJ/mol | 1.51% | Download CIF |
| UMA Best | P-1 (2) | 9.044 | 11.786 | 13.627 | 83.00 | 86.76 | 89.32 | -984.710 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.960 | 11.768 | 13.337 | 81.78 | 87.40 | 88.29 | -988.683 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.666 | 11.681 | 13.486 | 81.73 | 86.92 | 88.35 | -110009.494 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.935 | 11.749 | 13.615 | 82.23 | 86.68 | 88.32 | -984.741 eV | 0.84% | 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.