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/c (14) | 8.377 | 5.513 | 32.573 | 90.00 | 99.43 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.305 | 5.344 | 32.787 | 90.00 | 91.89 | 90.00 | -974.345 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 8.297 | 5.461 | 32.181 | 90.00 | 100.70 | 90.00 | -110238.738 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 8.379 | 5.515 | 32.578 | 90.00 | 99.42 | 90.00 | -971.616 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.343 | 5.338 | 32.654 | 90.00 | 92.47 | 90.00 | -974.340 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.272 | 5.384 | 32.562 | 90.00 | 99.16 | 90.00 | -110238.754 kJ/mol | 0.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.499 | 5.470 | 32.798 | 90.00 | 98.74 | 90.00 | -971.537 eV | 0.55% | 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.