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) | 12.270 | 9.586 | 7.959 | 90.00 | 97.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.427 | 9.832 | 8.209 | 90.00 | 100.48 | 90.00 | -627.312 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 12.111 | 9.623 | 7.827 | 90.00 | 96.35 | 90.00 | -105628.437 kJ/mol | 0.65% | Download CIF |
| UMA Best | P21/c (14) | 12.437 | 9.684 | 8.074 | 90.00 | 97.53 | 90.00 | -626.275 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.159 | 10.021 | 8.921 | 90.00 | 99.07 | 90.00 | -627.254 eV | 4.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.374 | 9.570 | 8.292 | 90.00 | 96.53 | 90.00 | -105628.477 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.429 | 9.744 | 8.912 | 90.00 | 98.40 | 90.00 | -626.217 eV | 3.51% | 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.