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 | Pccn (56) | 11.031 | 18.877 | 10.707 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 10.432 | 17.529 | 10.469 | 90.00 | 90.00 | 90.00 | -1485.667 eV | 2.47% | Download CIF |
| MACE-OFF | Pccn (56) | 10.879 | 18.155 | 10.604 | 90.00 | 90.00 | 90.00 | -194098.837 kJ/mol | 1.03% | Download CIF |
| UMA Best | Pccn (56) | 10.908 | 18.752 | 10.624 | 90.00 | 90.00 | 90.00 | -1473.532 eV | 0.42% | Download CIF |
| GAFF+MACE | Pccn (56) | 10.422 | 17.539 | 10.468 | 90.00 | 90.00 | 90.00 | -1485.658 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 10.942 | 17.786 | 10.732 | 90.00 | 90.00 | 90.00 | -194098.969 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | Pccn (56) | 10.733 | 19.157 | 10.591 | 90.00 | 90.00 | 90.00 | -1473.295 eV | 0.88% | 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.