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) | 8.488 | 8.983 | 27.088 | 90.00 | 96.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.433 | 8.895 | 26.360 | 90.00 | 100.57 | 90.00 | -1354.607 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 8.246 | 8.884 | 26.195 | 90.00 | 100.08 | 90.00 | -137538.517 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 8.451 | 9.031 | 26.834 | 90.00 | 99.03 | 90.00 | -1349.191 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.546 | 9.073 | 25.395 | 90.00 | 100.54 | 90.00 | -1354.612 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.271 | 8.952 | 25.827 | 90.00 | 100.11 | 90.00 | -137538.580 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.528 | 9.158 | 25.929 | 90.00 | 100.54 | 90.00 | -1349.202 eV | 1.49% | 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.