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) | 9.076 | 17.032 | 11.107 | 90.00 | 107.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.541 | 16.767 | 10.434 | 90.00 | 103.70 | 90.00 | -1112.341 eV | 2.65% | Download CIF |
| MACE-OFF | P21/c (14) | 8.779 | 16.402 | 10.809 | 90.00 | 106.83 | 90.00 | -104616.331 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 8.975 | 16.806 | 11.001 | 90.00 | 107.09 | 90.00 | -1107.215 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.540 | 16.754 | 10.444 | 90.00 | 103.53 | 90.00 | -1112.340 eV | 2.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.893 | 16.241 | 10.712 | 90.00 | 107.23 | 90.00 | -104616.348 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.114 | 16.496 | 10.843 | 90.00 | 107.77 | 90.00 | -1107.266 eV | 1.01% | 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.