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 (4) | 9.575 | 11.347 | 29.241 | 90.00 | 92.55 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.435 | 10.863 | 28.711 | 90.00 | 92.02 | 90.00 | -2003.575 eV | 1.30% | Download CIF |
| MACE-OFF | P21 (4) | 9.394 | 11.317 | 28.574 | 90.00 | 90.43 | 90.00 | -393118.361 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21 (4) | 9.692 | 11.520 | 29.649 | 90.00 | 92.65 | 90.00 | -1988.117 eV | 0.70% | Download CIF |
| GAFF+MACE | P21 (4) | 9.392 | 10.744 | 28.797 | 90.00 | 91.77 | 90.00 | -2003.690 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.371 | 11.336 | 28.666 | 90.00 | 90.86 | 90.00 | -393118.147 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21 (4) | 9.621 | 11.661 | 29.595 | 90.00 | 92.01 | 90.00 | -1988.037 eV | 0.79% | 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.