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/c (14) | 13.893 | 3.791 | 23.400 | 90.00 | 95.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.963 | 3.927 | 22.647 | 90.00 | 96.76 | 90.00 | -844.533 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 13.817 | 3.712 | 22.993 | 90.00 | 96.11 | 90.00 | -107209.357 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 13.808 | 3.779 | 23.212 | 90.00 | 96.07 | 90.00 | -840.473 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.481 | 3.943 | 23.771 | 90.00 | 94.33 | 90.00 | -844.351 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.075 | 4.735 | 24.557 | 90.00 | 104.63 | 90.00 | -107208.649 kJ/mol | 9.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.658 | 4.644 | 25.499 | 90.00 | 104.11 | 90.00 | -839.840 eV | 8.69% | 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.