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) | 3.732 | 7.244 | 23.964 | 90.00 | 94.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.750 | 7.269 | 24.155 | 90.00 | 95.29 | 90.00 | -438.026 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 3.690 | 7.222 | 23.998 | 90.00 | 95.10 | 90.00 | -57686.281 kJ/mol | 0.28% | Download CIF |
| UMA Best | P21/c (14) | 3.732 | 7.249 | 23.987 | 90.00 | 94.92 | 90.00 | -436.488 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.863 | 7.203 | 24.010 | 90.00 | 98.33 | 90.00 | -437.991 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.685 | 7.219 | 24.048 | 90.00 | 97.01 | 90.00 | -57686.285 kJ/mol | 0.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.769 | 7.180 | 24.003 | 90.00 | 97.61 | 90.00 | -436.486 eV | 0.59% | 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.