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) | 12.316 | 10.616 | 7.863 | 90.00 | 92.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.409 | 10.485 | 7.002 | 90.00 | 100.75 | 90.00 | -695.859 eV | 4.28% | Download CIF |
| MACE-OFF | P21/c (14) | 11.879 | 10.561 | 7.774 | 90.00 | 90.32 | 90.00 | -92334.247 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21/c (14) | 12.320 | 10.627 | 7.904 | 90.00 | 92.79 | 90.00 | -693.295 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.035 | 10.523 | 8.920 | 90.00 | 93.38 | 90.00 | -694.800 eV | 4.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.503 | 10.746 | 8.122 | 90.00 | 91.76 | 90.00 | -92334.158 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.883 | 10.615 | 8.368 | 90.00 | 90.85 | 90.00 | -693.194 eV | 1.80% | 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.