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) | 5.084 | 14.024 | 18.836 | 90.00 | 92.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.954 | 13.989 | 18.436 | 90.00 | 90.12 | 90.00 | -890.456 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 5.010 | 13.796 | 18.477 | 90.00 | 92.11 | 90.00 | -118564.481 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 5.086 | 14.035 | 18.843 | 90.00 | 92.14 | 90.00 | -888.135 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.592 | 14.435 | 24.756 | 90.00 | 96.50 | 90.00 | -891.082 eV | 11.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.378 | 13.933 | 20.639 | 90.00 | 90.43 | 90.00 | -118564.228 kJ/mol | 4.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.598 | 14.024 | 21.123 | 90.00 | 91.06 | 90.00 | -887.955 eV | 3.72% | 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.