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) | 8.854 | 11.684 | 16.873 | 90.00 | 98.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.231 | 12.035 | 16.209 | 90.00 | 103.75 | 90.00 | -1203.031 eV | 2.33% | Download CIF |
| MACE-OFF | P21/c (14) | 8.707 | 11.558 | 16.647 | 90.00 | 98.10 | 90.00 | -151045.036 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 8.859 | 11.697 | 16.890 | 90.00 | 98.77 | 90.00 | -1197.488 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.097 | 11.779 | 16.695 | 90.00 | 100.53 | 90.00 | -1202.649 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.758 | 11.541 | 16.468 | 90.00 | 98.29 | 90.00 | -151045.037 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.949 | 11.731 | 16.750 | 90.00 | 99.11 | 90.00 | -1197.461 eV | 0.40% | 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.