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) | 6.696 | 4.939 | 13.359 | 90.00 | 92.36 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.617 | 4.907 | 13.148 | 90.00 | 91.47 | 90.00 | -298.963 eV | 0.65% | Download CIF |
| MACE-OFF | P21 (4) | 6.733 | 4.994 | 12.559 | 90.00 | 95.89 | 90.00 | -38129.789 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21 (4) | 6.697 | 4.940 | 13.375 | 90.00 | 92.36 | 90.00 | -297.865 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 6.684 | 4.863 | 13.020 | 90.00 | 90.14 | 90.00 | -298.957 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.734 | 4.997 | 12.570 | 90.00 | 95.94 | 90.00 | -38129.790 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | P21 (4) | 6.693 | 4.884 | 13.455 | 90.00 | 90.17 | 90.00 | -297.841 eV | 0.51% | 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.