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) | 9.343 | 10.985 | 17.345 | 81.97 | 86.54 | 88.12 | - | - | Download CIF |
| MACE | P-1 (2) | 9.346 | 10.944 | 17.288 | 81.75 | 86.59 | 88.22 | -1199.208 eV | 0.16% | Download CIF |
| MACE-OFF | P-1 (2) | 9.242 | 10.776 | 16.868 | 82.29 | 86.29 | 87.80 | -126348.408 kJ/mol | 1.04% | Download CIF |
| UMA Best | P-1 (2) | 9.347 | 10.989 | 17.350 | 81.97 | 86.53 | 88.12 | -1193.725 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.528 | 10.460 | 17.406 | 84.35 | 87.51 | 84.43 | -1199.309 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.374 | 10.366 | 17.256 | 83.32 | 87.11 | 84.20 | -126348.452 kJ/mol | 1.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.497 | 10.510 | 17.623 | 83.61 | 87.76 | 84.67 | -1193.630 eV | 1.85% | 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.