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 (4) | 7.505 | 5.849 | 19.381 | 90.00 | 100.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.285 | 5.761 | 19.306 | 90.00 | 99.95 | 90.00 | -583.287 eV | 0.83% | Download CIF |
| MACE-OFF | P21 (4) | 7.408 | 5.718 | 18.891 | 90.00 | 99.58 | 90.00 | -57542.523 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 7.513 | 5.856 | 19.404 | 90.00 | 100.29 | 90.00 | -580.633 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 7.268 | 5.743 | 19.347 | 90.00 | 99.36 | 90.00 | -583.280 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.415 | 5.743 | 18.846 | 90.00 | 99.42 | 90.00 | -57542.517 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | P21 (4) | 7.545 | 5.902 | 19.356 | 90.00 | 100.09 | 90.00 | -580.615 eV | 0.28% | 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.