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) | 5.733 | 11.602 | 16.732 | 90.00 | 106.85 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.889 | 11.928 | 15.272 | 90.00 | 106.08 | 90.00 | -721.889 eV | 2.45% | Download CIF |
| MACE-OFF | P21/c (14) | 5.728 | 12.193 | 14.940 | 90.00 | 107.75 | 90.00 | -76609.103 kJ/mol | 2.73% | Download CIF |
| UMA Best | P21/c (14) | 5.736 | 11.611 | 16.744 | 90.00 | 106.86 | 90.00 | -718.509 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.679 | 10.026 | 20.307 | 90.00 | 104.96 | 90.00 | -721.279 eV | 6.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.563 | 11.565 | 16.390 | 90.00 | 107.23 | 90.00 | -76608.907 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.565 | 11.458 | 17.348 | 90.00 | 107.45 | 90.00 | -718.313 eV | 1.36% | 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.