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) | 12.840 | 9.425 | 22.447 | 90.00 | 98.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.060 | 9.454 | 22.591 | 90.00 | 96.78 | 90.00 | -1804.009 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 12.637 | 9.305 | 21.804 | 90.00 | 96.79 | 90.00 | -220218.297 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 12.844 | 9.427 | 22.450 | 90.00 | 98.09 | 90.00 | -1797.834 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.213 | 9.462 | 22.789 | 90.00 | 99.00 | 90.00 | -1803.628 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.646 | 9.565 | 20.828 | 90.00 | 97.02 | 90.00 | -220218.164 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.857 | 9.692 | 21.348 | 90.00 | 97.65 | 90.00 | -1797.732 eV | 1.35% | 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.