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) | 12.057 | 6.156 | 15.822 | 90.00 | 95.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.836 | 6.097 | 15.614 | 90.00 | 95.19 | 90.00 | -795.229 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 11.857 | 5.968 | 15.448 | 90.00 | 95.17 | 90.00 | -81299.947 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 12.007 | 6.101 | 15.694 | 90.00 | 95.08 | 90.00 | -791.613 eV | 0.37% | Download CIF |
| GAFF+MACE | P21 (4) | 11.835 | 6.128 | 15.401 | 90.00 | 95.60 | 90.00 | -795.224 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.168 | 5.914 | 15.015 | 90.00 | 97.35 | 90.00 | -81299.963 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21 (4) | 12.343 | 6.056 | 15.239 | 90.00 | 97.30 | 90.00 | -791.599 eV | 1.47% | 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.