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) | 9.838 | 15.295 | 6.307 | 90.00 | 100.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.476 | 16.085 | 6.518 | 90.00 | 97.52 | 90.00 | -574.728 eV | 2.33% | Download CIF |
| MACE-OFF | P21/c (14) | 9.409 | 15.291 | 6.207 | 90.00 | 101.49 | 90.00 | -86535.760 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 9.898 | 15.475 | 6.422 | 90.00 | 100.88 | 90.00 | -570.184 eV | 0.62% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.251 | 16.020 | 6.583 | 90.00 | 97.48 | 90.00 | -574.578 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.350 | 15.260 | 6.299 | 90.00 | 103.16 | 90.00 | -86535.750 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.900 | 15.608 | 6.634 | 90.00 | 108.99 | 90.00 | -570.000 eV | 2.08% | 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.