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) | 17.717 | 8.628 | 13.831 | 90.00 | 110.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.469 | 9.452 | 13.125 | 90.00 | 107.92 | 90.00 | -1301.102 eV | 3.81% | Download CIF |
| MACE-OFF | P21/c (14) | 17.351 | 8.796 | 13.363 | 90.00 | 111.31 | 90.00 | -157744.285 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 17.733 | 8.634 | 13.840 | 90.00 | 110.06 | 90.00 | -1296.666 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.676 | 9.376 | 13.045 | 90.00 | 107.80 | 90.00 | -1301.075 eV | 3.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.007 | 8.798 | 13.588 | 90.00 | 110.73 | 90.00 | -157744.133 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.501 | 8.842 | 13.813 | 90.00 | 109.11 | 90.00 | -1296.416 eV | 0.72% | 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.