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 | P1 (1) | 4.668 | 5.700 | 16.645 | 90.46 | 92.09 | 97.32 | - | - | Download CIF |
| MACE | P1 (1) | 4.716 | 5.602 | 16.583 | 88.27 | 84.14 | 82.03 | -302.411 eV | 2.88% | Download CIF |
| MACE-OFF | P1 (1) | 4.636 | 5.681 | 16.545 | 90.54 | 92.19 | 97.95 | -37226.100 kJ/mol | 0.34% | Download CIF |
| UMA Best | P1 (1) | 4.676 | 5.710 | 16.693 | 90.44 | 91.97 | 97.37 | -301.679 eV | 0.12% | Download CIF |
| GAFF+MACE | P1 (1) | 4.751 | 5.548 | 16.687 | 88.42 | 82.54 | 82.15 | -302.425 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.622 | 5.639 | 16.506 | 89.92 | 87.49 | 81.69 | -37226.089 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P1 (1) | 4.676 | 5.693 | 16.732 | 90.08 | 92.29 | 97.35 | -301.669 eV | 0.20% | 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.