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) | 8.114 | 12.423 | 16.566 | 90.00 | 102.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.568 | 12.397 | 16.310 | 90.00 | 98.97 | 90.00 | -1096.089 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.811 | 12.228 | 16.074 | 90.00 | 102.68 | 90.00 | -100451.371 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 7.949 | 12.386 | 16.507 | 90.00 | 101.93 | 90.00 | -1094.570 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.810 | 12.166 | 16.639 | 90.00 | 102.72 | 90.00 | -1095.675 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.959 | 12.083 | 16.589 | 90.00 | 103.09 | 90.00 | -100451.140 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.981 | 12.092 | 16.695 | 90.00 | 102.73 | 90.00 | -1094.356 eV | 0.86% | 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.