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) | 8.195 | 24.808 | 10.616 | 90.00 | 91.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.640 | 23.674 | 10.382 | 90.00 | 92.46 | 90.00 | -1449.892 eV | 2.13% | Download CIF |
| MACE-OFF | P21 (4) | 8.065 | 24.474 | 10.500 | 90.00 | 91.76 | 90.00 | -186605.287 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21 (4) | 8.211 | 24.844 | 10.630 | 90.00 | 91.50 | 90.00 | -1442.120 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 8.659 | 23.567 | 10.389 | 90.00 | 92.83 | 90.00 | -1449.897 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.158 | 24.422 | 10.485 | 90.00 | 92.73 | 90.00 | -186605.186 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21 (4) | 8.326 | 24.677 | 10.603 | 90.00 | 92.51 | 90.00 | -1442.082 eV | 0.47% | 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.