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) | 6.058 | 19.717 | 10.062 | 90.00 | 118.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.613 | 18.957 | 9.611 | 90.00 | 111.85 | 90.00 | -704.816 eV | 3.21% | Download CIF |
| MACE-OFF | P21/c (14) | 5.826 | 19.264 | 9.667 | 90.00 | 115.17 | 90.00 | -89127.775 kJ/mol | 1.97% | Download CIF |
| UMA Best | P21/c (14) | 6.063 | 19.734 | 10.065 | 90.00 | 118.28 | 90.00 | -699.459 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.584 | 18.887 | 9.708 | 90.00 | 111.55 | 90.00 | -704.754 eV | 3.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.983 | 19.144 | 9.825 | 90.00 | 117.32 | 90.00 | -89127.551 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.073 | 19.674 | 10.080 | 90.00 | 118.36 | 90.00 | -699.347 eV | 0.11% | 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.