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) | 9.664 | 18.553 | 9.307 | 90.00 | 95.51 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 9.641 | 18.551 | 9.072 | 90.00 | 95.75 | 90.00 | -1162.238 eV | 0.49% | Download CIF |
| MACE-OFF | C2/c (15) | 9.503 | 18.197 | 9.179 | 90.00 | 95.33 | 90.00 | -156855.440 kJ/mol | 0.84% | Download CIF |
| UMA Best | C2/c (15) | 9.715 | 18.655 | 9.366 | 90.00 | 95.08 | 90.00 | -1157.043 eV | 0.32% | Download CIF |
| GAFF+MACE | C2/c (15) | 8.969 | 18.735 | 9.787 | 90.00 | 96.86 | 90.00 | -1162.378 eV | 2.35% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 9.069 | 18.176 | 9.705 | 90.00 | 95.92 | 90.00 | -156855.410 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | C2/c (15) | 9.366 | 18.620 | 9.732 | 90.00 | 94.98 | 90.00 | -1156.940 eV | 1.39% | 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.