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 | P-1 (2) | 7.228 | 10.916 | 16.737 | 88.43 | 89.89 | 89.01 | - | - | Download CIF |
| MACE | P-1 (2) | 7.229 | 10.873 | 16.433 | 86.49 | 86.95 | 89.19 | -915.543 eV | 0.84% | Download CIF |
| MACE-OFF | P-1 (2) | 7.052 | 10.642 | 16.704 | 88.48 | 89.57 | 88.94 | -97513.632 kJ/mol | 0.90% | Download CIF |
| UMA Best | P-1 (2) | 7.275 | 10.933 | 16.715 | 88.66 | 89.64 | 88.95 | -910.813 eV | 0.21% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.361 | 10.830 | 16.437 | 84.96 | 81.90 | 89.37 | -915.565 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.169 | 10.539 | 16.664 | 87.08 | 84.89 | 89.28 | -97513.630 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.510 | 10.766 | 16.706 | 86.45 | 81.37 | 88.92 | -910.610 eV | 1.89% | 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.