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 (4) | 10.770 | 14.240 | 11.190 | 90.00 | 91.00 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.599 | 13.776 | 10.726 | 90.00 | 90.18 | 90.00 | -1111.260 eV | 1.58% | Download CIF |
| MACE-OFF | P21 (4) | 10.439 | 13.915 | 10.993 | 90.00 | 90.50 | 90.00 | -108628.420 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21 (4) | 10.663 | 14.052 | 11.103 | 90.00 | 90.52 | 90.00 | -1106.645 eV | 0.56% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.479 | 10.594 | 13.992 | 90.00 | 90.00 | 90.00 | -1111.274 eV | 8.98% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 10.130 | 10.738 | 14.083 | 90.00 | 90.00 | 90.00 | -108628.604 kJ/mol | 9.49% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.442 | 10.948 | 14.251 | 90.00 | 90.00 | 90.00 | -1106.665 eV | 9.01% | 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.