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 (4) | 8.440 | 5.525 | 17.935 | 90.00 | 96.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.342 | 5.428 | 17.611 | 90.00 | 96.08 | 90.00 | -540.488 eV | 0.87% | Download CIF |
| MACE-OFF | P21 (4) | 8.279 | 5.400 | 17.648 | 90.00 | 98.02 | 90.00 | -55323.023 kJ/mol | 1.06% | Download CIF |
| UMA Best | P21 (4) | 8.444 | 5.527 | 17.950 | 90.00 | 96.99 | 90.00 | -537.911 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 8.160 | 5.404 | 17.717 | 90.00 | 93.98 | 90.00 | -540.504 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.179 | 5.404 | 17.788 | 90.00 | 98.00 | 90.00 | -55323.010 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21 (4) | 8.164 | 5.525 | 18.278 | 90.00 | 96.93 | 90.00 | -537.785 eV | 0.87% | 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.