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) | 8.495 | 12.064 | 10.211 | 90.00 | 117.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.467 | 12.063 | 10.653 | 90.00 | 121.56 | 90.00 | -559.247 eV | 1.12% | Download CIF |
| MACE-OFF | P21/c (14) | 8.386 | 12.224 | 10.045 | 90.00 | 120.27 | 90.00 | -103630.759 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 8.544 | 12.160 | 10.302 | 90.00 | 117.75 | 90.00 | -559.175 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.350 | 12.426 | 10.548 | 90.00 | 122.73 | 90.00 | -559.246 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.180 | 12.499 | 10.053 | 90.00 | 121.51 | 90.00 | -103630.771 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.309 | 12.720 | 10.218 | 90.00 | 118.25 | 90.00 | -559.145 eV | 1.31% | 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.