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) | 9.775 | 8.465 | 10.518 | 90.00 | 93.34 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.551 | 8.148 | 10.262 | 90.00 | 93.80 | 90.00 | -574.170 eV | 1.45% | Download CIF |
| MACE-OFF | P21 (4) | 9.712 | 8.355 | 10.262 | 90.00 | 92.80 | 90.00 | -66464.764 kJ/mol | 0.78% | Download CIF |
| UMA Best | P21 (4) | 9.781 | 8.471 | 10.525 | 90.00 | 93.32 | 90.00 | -572.749 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 9.555 | 7.977 | 10.330 | 90.00 | 92.69 | 90.00 | -574.138 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.730 | 8.360 | 10.151 | 90.00 | 91.44 | 90.00 | -66464.769 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 9.803 | 8.474 | 10.432 | 90.00 | 91.57 | 90.00 | -572.701 eV | 0.36% | 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.