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) | 7.746 | 13.755 | 8.054 | 90.00 | 106.57 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.886 | 13.628 | 7.907 | 90.00 | 108.80 | 90.00 | -535.318 eV | 0.97% | Download CIF |
| MACE-OFF | P21 (4) | 7.602 | 13.671 | 7.883 | 90.00 | 106.11 | 90.00 | -57344.591 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21 (4) | 7.752 | 13.768 | 8.060 | 90.00 | 106.55 | 90.00 | -533.551 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 7.796 | 13.667 | 8.011 | 90.00 | 110.03 | 90.00 | -535.295 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.624 | 13.511 | 7.847 | 90.00 | 105.36 | 90.00 | -57344.593 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21 (4) | 7.809 | 13.643 | 8.004 | 90.00 | 105.02 | 90.00 | -533.510 eV | 0.52% | 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.