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) | 11.135 | 16.767 | 8.811 | 90.00 | 106.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.140 | 16.444 | 8.779 | 90.00 | 106.73 | 90.00 | -1070.447 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.020 | 16.561 | 8.687 | 90.00 | 109.30 | 90.00 | -128674.763 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 11.136 | 16.772 | 8.813 | 90.00 | 106.76 | 90.00 | -1069.195 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.479 | 16.088 | 8.573 | 90.00 | 104.74 | 90.00 | -1070.163 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.522 | 15.938 | 8.510 | 90.00 | 106.48 | 90.00 | -128674.817 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.592 | 16.117 | 8.504 | 90.00 | 103.87 | 90.00 | -1068.945 eV | 2.18% | 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.