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) | 10.800 | 6.465 | 12.913 | 90.00 | 113.33 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.427 | 6.286 | 12.591 | 90.00 | 112.92 | 90.00 | -563.674 eV | 1.49% | Download CIF |
| MACE-OFF | P21 (4) | 10.570 | 6.352 | 12.609 | 90.00 | 113.72 | 90.00 | -59498.484 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21 (4) | 10.804 | 6.467 | 12.919 | 90.00 | 113.34 | 90.00 | -560.804 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.440 | 6.200 | 12.769 | 90.00 | 113.54 | 90.00 | -563.619 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.650 | 6.321 | 12.758 | 90.00 | 114.29 | 90.00 | -59498.435 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 10.774 | 6.410 | 13.000 | 90.00 | 114.18 | 90.00 | -560.754 eV | 0.37% | 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.