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) | 10.358 | 10.859 | 10.469 | 90.00 | 105.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.126 | 10.542 | 10.416 | 90.00 | 105.27 | 90.00 | -741.658 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 9.769 | 10.465 | 10.336 | 90.00 | 102.39 | 90.00 | -79195.979 kJ/mol | 2.04% | Download CIF |
| UMA | P21 (4) | 10.243 | 10.692 | 10.417 | 90.00 | 105.28 | 90.00 | -738.636 eV | 0.53% | Download CIF |
| GAFF+MACE | P21 (4) | 9.703 | 10.665 | 10.528 | 90.00 | 102.14 | 90.00 | -741.641 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.482 | 10.532 | 10.409 | 90.00 | 98.76 | 90.00 | -79195.979 kJ/mol | 2.62% | Download CIF |
| GAFF+UMA Best | P21 (4) | 10.296 | 10.708 | 10.392 | 90.00 | 105.35 | 90.00 | -738.552 eV | 0.46% | 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.