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 (4) | 5.877 | 10.147 | 17.453 | 90.00 | 96.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.771 | 9.969 | 17.740 | 90.00 | 95.44 | 90.00 | -683.636 eV | 0.94% | Download CIF |
| MACE-OFF | P21 (4) | 5.752 | 10.007 | 17.045 | 90.00 | 96.84 | 90.00 | -90011.362 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21 (4) | 5.871 | 10.143 | 17.433 | 90.00 | 96.23 | 90.00 | -680.775 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 5.693 | 9.959 | 18.028 | 90.00 | 94.71 | 90.00 | -683.651 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.877 | 10.002 | 16.618 | 90.00 | 97.12 | 90.00 | -90011.369 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 5.996 | 10.160 | 16.844 | 90.00 | 95.73 | 90.00 | -680.712 eV | 0.99% | 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.