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) | 9.528 | 7.731 | 8.460 | 90.00 | 112.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.062 | 7.718 | 8.417 | 90.00 | 112.76 | 90.00 | -370.590 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 9.242 | 7.704 | 7.961 | 90.00 | 112.45 | 90.00 | -60717.833 kJ/mol | 1.58% | Download CIF |
| UMA Best | P21/c (14) | 9.629 | 7.844 | 8.556 | 90.00 | 112.31 | 90.00 | -369.302 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.480 | 7.082 | 10.079 | 90.00 | 118.55 | 90.00 | -371.368 eV | 6.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.220 | 7.457 | 9.781 | 90.00 | 114.23 | 90.00 | -60717.445 kJ/mol | 5.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.680 | 8.104 | 9.908 | 90.00 | 117.55 | 90.00 | -368.911 eV | 5.57% | 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.