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) | 12.902 | 7.991 | 12.532 | 90.00 | 113.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.571 | 8.086 | 12.243 | 90.00 | 110.93 | 90.00 | -808.052 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 12.563 | 7.901 | 12.294 | 90.00 | 112.28 | 90.00 | -97143.361 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 12.913 | 7.995 | 12.537 | 90.00 | 113.41 | 90.00 | -805.053 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.511 | 8.176 | 11.973 | 90.00 | 108.88 | 90.00 | -808.063 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.677 | 7.784 | 12.202 | 90.00 | 110.45 | 90.00 | -97143.302 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.891 | 8.096 | 12.385 | 90.00 | 110.76 | 90.00 | -805.045 eV | 0.68% | 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.