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) | 5.125 | 6.906 | 18.441 | 90.00 | 94.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.066 | 6.938 | 18.255 | 90.00 | 94.92 | 90.00 | -415.127 eV | 0.44% | Download CIF |
| MACE-OFF | P21/c (14) | 5.074 | 6.895 | 17.360 | 90.00 | 94.71 | 90.00 | -61752.911 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 5.128 | 6.913 | 18.449 | 90.00 | 94.88 | 90.00 | -413.831 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.078 | 6.955 | 18.072 | 90.00 | 95.49 | 90.00 | -415.083 eV | 0.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.086 | 6.867 | 17.541 | 90.00 | 94.91 | 90.00 | -61752.880 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.097 | 6.914 | 18.087 | 90.00 | 95.01 | 90.00 | -413.817 eV | 0.44% | 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.