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) | 18.575 | 17.453 | 15.082 | 90.00 | 113.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.449 | 17.419 | 15.004 | 90.00 | 113.90 | 90.00 | -3108.694 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 18.104 | 17.052 | 14.672 | 90.00 | 113.79 | 90.00 | -309139.517 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 18.575 | 17.458 | 15.079 | 90.00 | 113.93 | 90.00 | -3085.640 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.963 | 17.460 | 15.490 | 90.00 | 114.99 | 90.00 | -3109.148 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.587 | 17.216 | 14.964 | 90.00 | 114.33 | 90.00 | -309139.068 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.027 | 17.693 | 15.340 | 90.00 | 114.64 | 90.00 | -3084.859 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.