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 | C2/c (15) | 29.119 | 7.815 | 22.942 | 90.00 | 128.80 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.222 | 7.851 | 22.427 | 90.00 | 128.65 | 90.00 | -2702.927 eV | 0.52% | Download CIF |
| MACE-OFF | C2/c (15) | 28.967 | 7.818 | 22.731 | 90.00 | 128.73 | 90.00 | -339382.096 kJ/mol | 0.25% | Download CIF |
| UMA Best | C2/c (15) | 29.214 | 7.819 | 23.092 | 90.00 | 128.73 | 90.00 | -2692.333 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 29.119 | 8.011 | 22.206 | 90.00 | 128.76 | 90.00 | -2703.190 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.598 | 7.952 | 22.540 | 90.00 | 129.25 | 90.00 | -339382.139 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.035 | 7.962 | 22.968 | 90.00 | 128.77 | 90.00 | -2692.127 eV | 0.38% | 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.