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) | 10.440 | 5.315 | 18.601 | 90.00 | 113.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.519 | 5.350 | 19.051 | 90.00 | 114.63 | 90.00 | -669.146 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.391 | 5.283 | 18.545 | 90.00 | 113.57 | 90.00 | -78643.251 kJ/mol | 0.25% | Download CIF |
| UMA Best | P21/c (14) | 10.448 | 5.317 | 18.610 | 90.00 | 113.81 | 90.00 | -668.188 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.549 | 5.142 | 19.853 | 90.00 | 116.03 | 90.00 | -669.160 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.391 | 5.100 | 19.053 | 90.00 | 113.76 | 90.00 | -78643.242 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.551 | 5.125 | 19.474 | 90.00 | 114.79 | 90.00 | -668.168 eV | 1.64% | 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.