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) | 8.119 | 6.736 | 12.783 | 90.00 | 121.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.934 | 6.787 | 12.589 | 90.00 | 118.81 | 90.00 | -400.579 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 8.139 | 6.645 | 12.532 | 90.00 | 121.20 | 90.00 | -55768.511 kJ/mol | 0.60% | Download CIF |
| UMA Best | P21/c (14) | 8.132 | 6.765 | 12.835 | 90.00 | 121.22 | 90.00 | -397.745 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.933 | 6.809 | 12.630 | 90.00 | 118.49 | 90.00 | -400.560 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.129 | 6.593 | 12.593 | 90.00 | 120.93 | 90.00 | -55768.458 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.157 | 6.831 | 13.014 | 90.00 | 119.03 | 90.00 | -397.667 eV | 0.82% | 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.