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 | P212121 (19) | 9.933 | 11.147 | 11.612 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.793 | 10.768 | 11.205 | 90.00 | 90.00 | 90.00 | -872.636 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 9.658 | 10.861 | 11.069 | 90.00 | 90.00 | 90.00 | -89767.809 kJ/mol | 1.67% | Download CIF |
| UMA Best | P212121 (19) | 9.857 | 11.031 | 11.420 | 90.00 | 90.00 | 90.00 | -871.306 eV | 0.58% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.114 | 10.821 | 10.964 | 90.00 | 90.00 | 90.00 | -872.288 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.951 | 10.833 | 10.968 | 90.00 | 90.00 | 90.00 | -89767.735 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P212121 (19) | 10.126 | 11.088 | 11.115 | 90.00 | 90.00 | 90.00 | -871.243 eV | 1.12% | 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.