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) | 5.731 | 11.622 | 11.802 | 90.00 | 102.56 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.543 | 11.539 | 11.523 | 90.00 | 102.73 | 90.00 | -503.557 eV | 1.07% | Download CIF |
| MACE-OFF | P21 (4) | 5.575 | 11.562 | 11.490 | 90.00 | 102.91 | 90.00 | -60169.862 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 5.712 | 11.621 | 11.788 | 90.00 | 102.46 | 90.00 | -501.666 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 5.449 | 11.570 | 11.644 | 90.00 | 101.67 | 90.00 | -503.533 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.457 | 11.631 | 11.514 | 90.00 | 101.23 | 90.00 | -60169.834 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 5.632 | 11.752 | 11.706 | 90.00 | 100.59 | 90.00 | -501.656 eV | 0.79% | 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.