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) | 20.550 | 10.889 | 12.019 | 90.00 | 96.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.509 | 10.832 | 12.004 | 90.00 | 96.86 | 90.00 | -875.132 eV | 0.15% | Download CIF |
| MACE-OFF | P21/c (14) | 20.068 | 10.664 | 11.641 | 90.00 | 95.36 | 90.00 | -83429.840 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 20.522 | 10.834 | 12.017 | 90.00 | 96.96 | 90.00 | -872.219 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.877 | 10.063 | 10.288 | 90.00 | 109.86 | 90.00 | -875.120 eV | 9.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.901 | 9.848 | 11.096 | 90.00 | 107.91 | 90.00 | -83430.048 kJ/mol | 10.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 20.930 | 10.110 | 12.080 | 90.00 | 92.26 | 90.00 | -872.329 eV | 2.02% | 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.