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 | Pna21 (33) | 20.333 | 14.276 | 4.509 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 20.520 | 14.113 | 4.658 | 90.00 | 90.00 | 90.00 | -889.052 eV | 0.89% | Download CIF |
| MACE-OFF | Pna21 (33) | 19.889 | 14.300 | 4.330 | 90.00 | 90.00 | 90.00 | -106904.732 kJ/mol | 1.05% | Download CIF |
| UMA Best | Pna21 (33) | 20.358 | 14.334 | 4.524 | 90.00 | 90.00 | 90.00 | -888.976 eV | 0.14% | Download CIF |
| GAFF+MACE | Pna21 (33) | 20.957 | 14.127 | 4.450 | 90.00 | 90.00 | 90.00 | -888.840 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 20.194 | 14.350 | 4.268 | 90.00 | 90.00 | 90.00 | -106904.763 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pna21 (33) | 22.567 | 13.690 | 4.347 | 90.00 | 90.00 | 90.00 | -888.801 eV | 3.11% | 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.