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 | C2/c (15) | 14.599 | 9.503 | 21.537 | 90.00 | 95.71 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 14.481 | 9.861 | 21.403 | 90.00 | 93.26 | 90.00 | -2033.076 eV | 1.09% | Download CIF |
| MACE-OFF | C2/c (15) | 14.538 | 9.201 | 21.272 | 90.00 | 94.81 | 90.00 | -228025.019 kJ/mol | 0.89% | Download CIF |
| UMA Best | C2/c (15) | 14.645 | 9.599 | 21.581 | 90.00 | 95.22 | 90.00 | -2027.629 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 14.972 | 10.446 | 19.051 | 90.00 | 94.73 | 90.00 | -2033.480 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 15.118 | 9.430 | 20.060 | 90.00 | 99.33 | 90.00 | -228024.825 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.028 | 9.649 | 21.148 | 90.00 | 99.05 | 90.00 | -2027.397 eV | 1.36% | 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.