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) | 8.394 | 22.822 | 14.062 | 90.00 | 119.66 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.246 | 22.730 | 13.916 | 90.00 | 120.03 | 90.00 | -1509.815 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 8.392 | 22.630 | 13.900 | 90.00 | 119.79 | 90.00 | -174017.786 kJ/mol | 0.35% | Download CIF |
| UMA Best | P21/c (14) | 8.396 | 22.831 | 14.065 | 90.00 | 119.67 | 90.00 | -1503.617 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.233 | 23.217 | 13.799 | 90.00 | 120.81 | 90.00 | -1509.714 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.460 | 22.578 | 13.658 | 90.00 | 120.00 | 90.00 | -174017.862 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.329 | 23.616 | 13.891 | 90.00 | 119.87 | 90.00 | -1503.127 eV | 0.93% | 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.