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) | 12.645 | 8.699 | 13.644 | 90.00 | 116.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.043 | 8.744 | 12.060 | 90.00 | 116.10 | 90.00 | -874.238 eV | 2.55% | Download CIF |
| MACE-OFF Best | P21/c (14) | 13.119 | 8.525 | 12.727 | 90.00 | 116.21 | 90.00 | -127620.794 kJ/mol | 2.08% | Download CIF |
| UMA | P21/c (14) | 13.529 | 8.703 | 12.822 | 90.00 | 115.57 | 90.00 | -864.852 eV | 2.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.148 | 8.720 | 12.016 | 90.00 | 116.27 | 90.00 | -874.245 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.253 | 8.496 | 12.655 | 90.00 | 116.96 | 90.00 | -127620.794 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.617 | 8.676 | 12.809 | 90.00 | 116.07 | 90.00 | -864.773 eV | 2.36% | 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.