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) | 5.985 | 15.126 | 10.521 | 90.00 | 108.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.707 | 14.748 | 10.315 | 90.00 | 104.44 | 90.00 | -583.696 eV | 1.92% | Download CIF |
| MACE-OFF | P21/c (14) | 5.930 | 14.955 | 10.582 | 90.00 | 108.89 | 90.00 | -78145.401 kJ/mol | 0.44% | Download CIF |
| UMA Best | P21/c (14) | 5.994 | 15.143 | 10.532 | 90.00 | 108.86 | 90.00 | -580.250 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.882 | 18.576 | 8.678 | 90.00 | 117.48 | 90.00 | -583.371 eV | 7.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.802 | 19.168 | 8.768 | 90.00 | 117.29 | 90.00 | -78145.616 kJ/mol | 8.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.903 | 18.439 | 9.067 | 90.00 | 114.25 | 90.00 | -580.061 eV | 6.68% | 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.