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) | 7.487 | 16.270 | 12.697 | 90.00 | 121.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.039 | 15.111 | 12.237 | 90.00 | 115.88 | 90.00 | -884.700 eV | 3.55% | Download CIF |
| MACE-OFF | P21/c (14) | 7.608 | 15.483 | 12.556 | 90.00 | 120.76 | 90.00 | -97385.115 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 7.548 | 16.298 | 12.647 | 90.00 | 121.62 | 90.00 | -881.230 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.241 | 15.037 | 12.264 | 90.00 | 117.56 | 90.00 | -884.674 eV | 3.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.914 | 15.837 | 12.498 | 90.00 | 125.39 | 90.00 | -97385.098 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.144 | 16.060 | 12.815 | 90.00 | 127.12 | 90.00 | -881.041 eV | 2.34% | 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.