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) | 9.515 | 12.206 | 8.616 | 90.00 | 104.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.557 | 12.224 | 8.593 | 90.00 | 104.16 | 90.00 | -683.149 eV | 0.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.234 | 11.801 | 8.419 | 90.00 | 104.58 | 90.00 | -64810.690 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 9.520 | 12.212 | 8.619 | 90.00 | 104.52 | 90.00 | -679.279 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.334 | 10.588 | 10.002 | 90.00 | 99.06 | 90.00 | -683.483 eV | 5.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.167 | 10.247 | 9.807 | 90.00 | 98.19 | 90.00 | -64810.231 kJ/mol | 6.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.259 | 10.677 | 10.142 | 90.00 | 98.00 | 90.00 | -678.774 eV | 6.09% | 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.