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) | 15.012 | 9.772 | 20.117 | 90.00 | 99.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.974 | 9.640 | 19.732 | 90.00 | 99.60 | 90.00 | -1909.384 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 14.837 | 9.444 | 19.908 | 90.00 | 99.36 | 90.00 | -201419.940 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 15.058 | 9.541 | 19.998 | 90.00 | 99.40 | 90.00 | -1905.540 eV | 0.59% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.908 | 9.728 | 19.006 | 90.00 | 96.59 | 90.00 | -1909.557 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.807 | 9.520 | 19.328 | 90.00 | 98.40 | 90.00 | -201442.369 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.012 | 9.750 | 19.581 | 90.00 | 97.69 | 90.00 | -1905.721 eV | 0.69% | 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.