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) | 7.549 | 7.300 | 8.376 | 90.00 | 97.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.015 | 7.522 | 8.710 | 90.00 | 95.27 | 90.00 | -251.424 eV | 2.60% | Download CIF |
| MACE-OFF | P21/c (14) | 7.766 | 7.450 | 9.047 | 90.00 | 103.21 | 90.00 | -65272.960 kJ/mol | 2.65% | Download CIF |
| UMA Best | P21/c (14) | 7.770 | 7.545 | 8.598 | 90.00 | 98.23 | 90.00 | -250.416 eV | 1.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.962 | 7.484 | 8.740 | 90.00 | 93.58 | 90.00 | -251.415 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.104 | 7.616 | 9.061 | 90.00 | 97.39 | 90.00 | -65272.914 kJ/mol | 3.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.584 | 7.696 | 8.712 | 90.00 | 97.00 | 90.00 | -250.404 eV | 1.74% | 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.