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) | 9.229 | 6.713 | 19.334 | 90.00 | 102.74 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.280 | 6.442 | 18.121 | 90.00 | 100.73 | 90.00 | -783.118 eV | 2.00% | Download CIF |
| MACE-OFF | P21/c (14) | 8.818 | 6.632 | 19.412 | 90.00 | 101.28 | 90.00 | -94870.321 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 9.234 | 6.717 | 19.345 | 90.00 | 102.71 | 90.00 | -779.281 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.350 | 6.310 | 18.911 | 90.00 | 98.86 | 90.00 | -783.114 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.294 | 6.365 | 19.239 | 90.00 | 100.17 | 90.00 | -94870.274 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.491 | 6.532 | 19.554 | 90.00 | 101.26 | 90.00 | -779.143 eV | 1.25% | 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.