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) | 11.648 | 6.027 | 9.805 | 90.00 | 97.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.360 | 6.286 | 9.499 | 90.00 | 96.78 | 90.00 | -426.316 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 11.414 | 5.859 | 9.676 | 90.00 | 98.93 | 90.00 | -73472.103 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 11.656 | 6.032 | 9.811 | 90.00 | 97.10 | 90.00 | -424.085 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.390 | 6.363 | 9.369 | 90.00 | 97.59 | 90.00 | -426.323 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.421 | 5.834 | 9.714 | 90.00 | 99.52 | 90.00 | -73472.106 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.610 | 6.096 | 9.801 | 90.00 | 99.53 | 90.00 | -424.042 eV | 0.48% | 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.