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 | P-1 (2) | 9.254 | 11.130 | 12.368 | 100.15 | 97.12 | 98.74 | - | - | Download CIF |
| MACE | P-1 (2) | 8.621 | 11.373 | 12.205 | 99.36 | 96.66 | 92.88 | -806.242 eV | 2.38% | Download CIF |
| MACE-OFF | P-1 (2) | 8.796 | 11.158 | 12.176 | 100.42 | 96.48 | 98.51 | -91224.796 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 9.141 | 11.094 | 12.378 | 100.23 | 96.66 | 99.25 | -803.855 eV | 0.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.671 | 11.292 | 12.226 | 98.80 | 97.06 | 93.10 | -806.236 eV | 2.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.819 | 11.092 | 12.252 | 100.86 | 97.38 | 95.88 | -91224.697 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.057 | 11.157 | 12.358 | 101.07 | 97.57 | 95.51 | -803.714 eV | 0.83% | 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.