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) | 10.733 | 8.674 | 12.737 | 90.00 | 96.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.375 | 8.487 | 12.559 | 90.00 | 96.64 | 90.00 | -783.310 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 10.229 | 7.738 | 12.220 | 90.00 | 104.11 | 90.00 | -94012.920 kJ/mol | 3.96% | Download CIF |
| UMA Best | P21/c (14) | 10.722 | 8.667 | 12.726 | 90.00 | 96.56 | 90.00 | -780.313 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.267 | 8.479 | 12.591 | 90.00 | 94.24 | 90.00 | -783.293 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.400 | 8.442 | 12.462 | 90.00 | 93.54 | 90.00 | -94869.973 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.621 | 8.615 | 12.757 | 90.00 | 93.74 | 90.00 | -780.049 eV | 0.57% | 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.