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) | 12.428 | 5.701 | 15.357 | 90.00 | 97.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.098 | 5.632 | 15.956 | 90.00 | 98.27 | 90.00 | -761.892 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 12.666 | 5.504 | 15.178 | 90.00 | 98.85 | 90.00 | -91116.350 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 12.466 | 5.728 | 15.433 | 90.00 | 97.70 | 90.00 | -758.521 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.419 | 5.735 | 16.716 | 90.00 | 96.15 | 90.00 | -761.909 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.633 | 5.475 | 15.288 | 90.00 | 98.84 | 90.00 | -91116.350 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.823 | 5.813 | 16.526 | 90.00 | 95.83 | 90.00 | -758.490 eV | 2.57% | 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.