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) | 5.386 | 12.130 | 12.428 | 107.14 | 96.13 | 102.50 | - | - | Download CIF |
| MACE | P-1 (2) | 5.384 | 12.095 | 12.249 | 109.83 | 95.07 | 102.65 | -510.999 eV | 0.65% | Download CIF |
| MACE-OFF | P-1 (2) | 5.279 | 11.797 | 12.174 | 107.67 | 96.43 | 102.22 | -55193.247 kJ/mol | 1.23% | Download CIF |
| UMA Best | P-1 (2) | 5.370 | 12.080 | 12.382 | 107.34 | 96.14 | 102.13 | -508.743 eV | 0.23% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.717 | 11.424 | 12.252 | 66.27 | 80.15 | 84.62 | -511.074 eV | 9.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.017 | 11.918 | 12.551 | 108.72 | 96.45 | 99.87 | -55193.199 kJ/mol | 2.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.171 | 12.156 | 12.708 | 108.75 | 95.88 | 100.63 | -508.719 eV | 1.42% | 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.