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) | 11.598 | 14.526 | 10.612 | 90.00 | 111.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.720 | 13.788 | 10.449 | 90.00 | 109.16 | 90.00 | -1077.844 eV | 2.58% | Download CIF |
| MACE-OFF | P21/c (14) | 11.296 | 14.185 | 10.316 | 90.00 | 109.93 | 90.00 | -132695.591 kJ/mol | 1.43% | Download CIF |
| UMA | P21/c (14) | 11.292 | 14.390 | 10.514 | 90.00 | 109.86 | 90.00 | -1074.962 eV | 0.90% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.210 | 14.146 | 9.974 | 90.00 | 112.37 | 90.00 | -1077.765 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.360 | 14.324 | 10.190 | 90.00 | 111.47 | 90.00 | -132695.496 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.593 | 14.641 | 10.310 | 90.00 | 112.88 | 90.00 | -1074.531 eV | 0.74% | 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.