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) | 10.167 | 5.506 | 16.022 | 90.00 | 104.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.190 | 5.470 | 15.886 | 90.00 | 105.91 | 90.00 | -586.644 eV | 0.38% | Download CIF |
| MACE-OFF | P21 (4) | 9.919 | 5.365 | 15.851 | 90.00 | 105.81 | 90.00 | -70558.936 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21 (4) | 10.208 | 5.527 | 16.063 | 90.00 | 105.01 | 90.00 | -583.815 eV | 0.18% | Download CIF |
| GAFF+MACE | P21 (4) | 10.646 | 5.219 | 15.611 | 90.00 | 103.45 | 90.00 | -586.570 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.987 | 5.322 | 15.770 | 90.00 | 105.13 | 90.00 | -70558.926 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21 (4) | 10.881 | 5.295 | 15.711 | 90.00 | 102.60 | 90.00 | -583.702 eV | 2.35% | 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.