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) | 6.820 | 6.612 | 14.279 | 90.00 | 91.88 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 6.820 | 6.612 | 14.279 | 90.00 | 91.88 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21 (4) | 6.763 | 6.334 | 14.147 | 90.00 | 90.72 | 90.00 | -61662.474 kJ/mol | 1.10% | Download CIF |
| UMA | P21 (4) | 6.838 | 6.621 | 14.317 | 90.00 | 91.96 | 90.00 | -468.171 eV | 0.12% | Download CIF |
| GAFF+MACE | P21 (4) | 6.853 | 6.009 | 14.710 | 90.00 | 94.44 | 90.00 | -470.035 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.756 | 6.304 | 14.366 | 90.00 | 90.99 | 90.00 | -61662.314 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21 (4) | 6.837 | 6.583 | 14.650 | 90.00 | 92.10 | 90.00 | -468.031 eV | 0.57% | 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.