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) | 10.946 | 15.643 | 9.415 | 90.00 | 92.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.755 | 15.705 | 8.786 | 90.00 | 93.73 | 90.00 | -1085.808 eV | 2.54% | Download CIF |
| MACE-OFF | P21/c (14) | 10.651 | 15.166 | 9.079 | 90.00 | 94.06 | 90.00 | -120580.078 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 10.951 | 15.670 | 9.412 | 90.00 | 92.59 | 90.00 | -1079.494 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.743 | 15.711 | 8.790 | 90.00 | 93.69 | 90.00 | -1085.807 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.569 | 15.161 | 9.163 | 90.00 | 93.83 | 90.00 | -120580.003 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.576 | 15.497 | 9.320 | 90.00 | 94.25 | 90.00 | -1079.465 eV | 1.07% | 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.