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) | 11.172 | 7.893 | 15.382 | 90.00 | 121.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.920 | 7.683 | 14.024 | 90.00 | 117.52 | 90.00 | -736.933 eV | 2.70% | Download CIF |
| MACE-OFF | P21/c (14) | 11.158 | 7.737 | 15.023 | 90.00 | 123.25 | 90.00 | -93278.325 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 11.172 | 7.895 | 15.383 | 90.00 | 121.93 | 90.00 | -734.758 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.877 | 7.731 | 14.009 | 90.00 | 117.92 | 90.00 | -736.931 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.392 | 7.602 | 15.541 | 90.00 | 126.67 | 90.00 | -93278.277 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.384 | 7.809 | 16.044 | 90.00 | 128.08 | 90.00 | -734.693 eV | 1.78% | 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.