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) | 6.344 | 10.009 | 21.022 | 90.00 | 100.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.352 | 9.291 | 20.039 | 90.00 | 103.95 | 90.00 | -880.480 eV | 2.34% | Download CIF |
| MACE-OFF Best | P21/c (14) | 6.374 | 10.031 | 21.158 | 90.00 | 100.46 | 90.00 | -141570.959 kJ/mol | 0.25% | Download CIF |
| UMA | P21/c (14) | 6.475 | 10.131 | 21.260 | 90.00 | 100.04 | 90.00 | -872.579 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.207 | 9.521 | 19.934 | 90.00 | 104.03 | 90.00 | -880.394 eV | 2.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.315 | 10.177 | 20.488 | 90.00 | 101.41 | 90.00 | -141570.881 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.466 | 10.125 | 21.015 | 90.00 | 99.09 | 90.00 | -872.514 eV | 0.62% | 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.