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) | 10.636 | 12.283 | 12.920 | 90.00 | 124.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.574 | 12.235 | 12.851 | 90.00 | 124.91 | 90.00 | -962.086 eV | 0.25% | Download CIF |
| MACE-OFF | P21/c (14) | 10.556 | 12.390 | 12.579 | 90.00 | 125.74 | 90.00 | -117947.196 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 10.673 | 12.321 | 12.961 | 90.00 | 124.94 | 90.00 | -960.234 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.310 | 12.627 | 11.932 | 90.00 | 122.87 | 90.00 | -962.180 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.439 | 12.335 | 12.329 | 90.00 | 123.64 | 90.00 | -117947.194 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.881 | 12.367 | 12.671 | 90.00 | 124.71 | 90.00 | -960.225 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.