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) | 7.347 | 14.256 | 16.001 | 90.00 | 100.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.092 | 14.136 | 15.766 | 90.00 | 102.12 | 90.00 | -1122.658 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.290 | 14.060 | 17.621 | 90.00 | 98.86 | 90.00 | -138716.565 kJ/mol | 2.20% | Download CIF |
| UMA | P21/c (14) | 7.313 | 14.233 | 18.020 | 90.00 | 98.88 | 90.00 | -1117.396 eV | 2.36% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 7.311 | 14.225 | 16.386 | 90.00 | 95.24 | 90.00 | -1120.287 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.301 | 14.275 | 16.904 | 90.00 | 94.05 | 90.00 | -138715.699 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.363 | 14.685 | 16.886 | 90.00 | 93.98 | 90.00 | -1116.891 eV | 2.06% | 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.