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) | 5.152 | 14.790 | 7.134 | 90.00 | 106.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.127 | 14.523 | 7.146 | 90.00 | 106.08 | 90.00 | -374.932 eV | 0.42% | Download CIF |
| MACE-OFF | P21 (4) | 5.765 | 12.480 | 6.410 | 90.00 | 107.06 | 90.00 | -41049.690 kJ/mol | 6.36% | Download CIF |
| UMA Best | P21 (4) | 5.169 | 14.845 | 7.156 | 90.00 | 105.96 | 90.00 | -373.916 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 5.096 | 14.409 | 7.213 | 90.00 | 106.07 | 90.00 | -374.931 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.924 | 14.620 | 7.227 | 90.00 | 107.67 | 90.00 | -41537.930 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 5.177 | 14.773 | 7.191 | 90.00 | 105.27 | 90.00 | -373.908 eV | 0.31% | 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.