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) | 10.080 | 8.184 | 12.476 | 90.00 | 108.59 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.191 | 8.012 | 12.253 | 90.00 | 108.26 | 90.00 | -614.752 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 9.770 | 7.733 | 12.110 | 90.00 | 108.43 | 90.00 | -77681.712 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21 (4) | 9.980 | 8.152 | 12.357 | 90.00 | 108.58 | 90.00 | -613.166 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 10.127 | 7.953 | 12.086 | 90.00 | 107.45 | 90.00 | -614.817 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.825 | 7.605 | 12.185 | 90.00 | 107.61 | 90.00 | -77681.717 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P21 (4) | 10.047 | 7.795 | 12.505 | 90.00 | 107.17 | 90.00 | -613.133 eV | 1.02% | 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.