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) | 18.651 | 8.453 | 22.294 | 90.00 | 93.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.227 | 8.564 | 22.229 | 90.00 | 92.15 | 90.00 | -2338.925 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 18.264 | 8.235 | 21.918 | 90.00 | 92.59 | 90.00 | -265827.712 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 18.656 | 8.454 | 22.300 | 90.00 | 93.08 | 90.00 | -2334.117 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.193 | 8.439 | 22.237 | 90.00 | 90.27 | 90.00 | -2338.658 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.039 | 8.236 | 21.960 | 90.00 | 90.96 | 90.00 | -265827.469 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.346 | 8.423 | 22.364 | 90.00 | 91.49 | 90.00 | -2333.855 eV | 0.53% | 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.