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) | 10.214 | 5.588 | 13.510 | 90.00 | 98.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.995 | 5.481 | 13.098 | 90.00 | 96.80 | 90.00 | -539.253 eV | 1.32% | Download CIF |
| MACE-OFF | P21 (4) | 10.046 | 5.421 | 13.318 | 90.00 | 97.89 | 90.00 | -56274.372 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 10.224 | 5.593 | 13.517 | 90.00 | 98.27 | 90.00 | -536.706 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.031 | 5.467 | 13.052 | 90.00 | 96.34 | 90.00 | -539.239 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.160 | 5.389 | 13.307 | 90.00 | 97.33 | 90.00 | -56274.355 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21 (4) | 10.268 | 5.623 | 13.441 | 90.00 | 97.62 | 90.00 | -536.695 eV | 0.34% | 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.