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 | Cc (9) | 17.832 | 11.423 | 22.574 | 90.00 | 100.62 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 17.322 | 11.039 | 22.499 | 90.00 | 100.98 | 90.00 | -2859.155 eV | 1.13% | Download CIF |
| MACE-OFF | Cc (9) | 17.339 | 11.157 | 22.421 | 90.00 | 101.65 | 90.00 | -328875.779 kJ/mol | 1.06% | Download CIF |
| UMA Best | Cc (9) | 17.543 | 11.266 | 22.573 | 90.00 | 101.20 | 90.00 | -2850.161 eV | 0.55% | Download CIF |
| GAFF+MACE | Cc (9) | 17.378 | 11.040 | 22.426 | 90.00 | 101.34 | 90.00 | -2859.161 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 17.345 | 11.275 | 22.166 | 90.00 | 103.69 | 90.00 | -328875.941 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Cc (9) | 17.511 | 11.387 | 22.382 | 90.00 | 103.13 | 90.00 | -2850.136 eV | 0.73% | 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.