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) | 4.354 | 10.132 | 19.605 | 90.00 | 93.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.320 | 10.201 | 19.778 | 90.00 | 96.92 | 90.00 | -585.480 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 4.329 | 9.657 | 19.607 | 90.00 | 92.86 | 90.00 | -80298.836 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 4.387 | 10.214 | 19.852 | 90.00 | 93.97 | 90.00 | -583.544 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.285 | 10.255 | 20.083 | 90.00 | 99.09 | 90.00 | -585.502 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.317 | 9.781 | 19.389 | 90.00 | 91.57 | 90.00 | -80298.811 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.448 | 10.412 | 19.404 | 90.00 | 91.27 | 90.00 | -583.369 eV | 1.25% | 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.