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) | 11.694 | 14.981 | 17.490 | 90.00 | 127.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.648 | 14.831 | 17.091 | 90.00 | 128.24 | 90.00 | -1648.421 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 11.598 | 14.665 | 17.459 | 90.00 | 127.44 | 90.00 | -178953.243 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 11.698 | 14.983 | 17.496 | 90.00 | 127.78 | 90.00 | -1642.469 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.794 | 14.680 | 17.077 | 90.00 | 128.44 | 90.00 | -1648.448 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.250 | 14.742 | 17.586 | 90.00 | 126.13 | 90.00 | -178953.356 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.411 | 15.010 | 17.673 | 90.00 | 126.58 | 90.00 | -1642.424 eV | 0.72% | 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.