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) | 5.767 | 13.388 | 7.936 | 90.00 | 99.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.350 | 12.767 | 7.245 | 90.00 | 95.36 | 90.00 | -286.358 eV | 3.81% | Download CIF |
| MACE-OFF | P21 (4) | 5.169 | 13.174 | 7.511 | 90.00 | 93.47 | 90.00 | -58514.374 kJ/mol | 3.44% | Download CIF |
| UMA Best | P21 (4) | 5.583 | 13.505 | 7.834 | 90.00 | 98.71 | 90.00 | -424.149 eV | 0.96% | Download CIF |
| GAFF+MACE | P21 (4) | 6.252 | 12.224 | 7.193 | 90.00 | 96.27 | 90.00 | -425.884 eV | 4.71% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.450 | 13.449 | 7.803 | 90.00 | 99.60 | 90.00 | -59084.564 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21 (4) | 5.573 | 13.640 | 7.798 | 90.00 | 98.52 | 90.00 | -424.198 eV | 1.25% | 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.