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) | 11.757 | 4.982 | 12.441 | 90.00 | 91.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.942 | 4.718 | 12.100 | 90.00 | 90.45 | 90.00 | -491.902 eV | 1.66% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.773 | 4.959 | 12.415 | 90.00 | 90.45 | 90.00 | -86237.304 kJ/mol | 0.19% | Download CIF |
| UMA | P21/c (14) | 11.881 | 5.051 | 12.614 | 90.00 | 91.04 | 90.00 | -488.404 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.145 | 4.626 | 12.102 | 90.00 | 91.38 | 90.00 | -491.920 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.436 | 5.116 | 12.341 | 90.00 | 92.53 | 90.00 | -86237.309 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.129 | 5.162 | 13.089 | 90.00 | 90.16 | 90.00 | -488.368 eV | 2.44% | 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.