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) | 7.852 | 25.656 | 9.769 | 90.00 | 118.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.768 | 25.111 | 9.601 | 90.00 | 118.97 | 90.00 | -1252.708 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.813 | 25.478 | 9.713 | 90.00 | 118.38 | 90.00 | -131010.916 kJ/mol | 0.30% | Download CIF |
| UMA Best | P21/c (14) | 7.881 | 25.702 | 9.793 | 90.00 | 118.46 | 90.00 | -1247.004 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.802 | 25.190 | 9.639 | 90.00 | 119.84 | 90.00 | -1252.673 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.903 | 25.422 | 9.634 | 90.00 | 119.63 | 90.00 | -131010.889 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.074 | 25.592 | 9.831 | 90.00 | 119.87 | 90.00 | -1246.849 eV | 0.76% | 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.