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 | C2/c (15) | 12.785 | 8.839 | 13.924 | 90.00 | 98.03 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 13.999 | 8.840 | 12.031 | 90.00 | 96.58 | 90.00 | -877.987 eV | 3.98% | Download CIF |
| MACE-OFF | C2/c (15) | 12.480 | 8.440 | 13.405 | 90.00 | 100.52 | 90.00 | -211897.637 kJ/mol | 2.00% | Download CIF |
| UMA Best | C2/c (15) | 13.010 | 8.947 | 14.225 | 90.00 | 97.99 | 90.00 | -872.850 eV | 0.86% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.091 | 8.810 | 12.022 | 90.00 | 99.47 | 90.00 | -439.078 eV | 4.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.518 | 8.437 | 13.391 | 90.00 | 100.55 | 90.00 | -105948.818 kJ/mol | 1.98% | Download CIF |
| GAFF+UMA | C2/c (15) | 13.109 | 8.974 | 14.351 | 90.00 | 98.64 | 90.00 | -436.431 eV | 1.24% | 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.