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) | 4.119 | 18.992 | 13.992 | 90.00 | 96.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.004 | 18.880 | 13.545 | 90.00 | 95.71 | 90.00 | -702.828 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 3.952 | 18.291 | 13.744 | 90.00 | 94.84 | 90.00 | -76626.641 kJ/mol | 1.69% | Download CIF |
| UMA Best | P21/c (14) | 4.112 | 18.951 | 13.952 | 90.00 | 96.14 | 90.00 | -700.294 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.594 | 21.414 | 10.826 | 90.00 | 95.62 | 90.00 | -702.419 eV | 7.85% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.393 | 21.620 | 10.422 | 90.00 | 97.87 | 90.00 | -76626.893 kJ/mol | 7.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.509 | 21.985 | 10.968 | 90.00 | 96.03 | 90.00 | -700.129 eV | 7.81% | 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.