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) | 25.680 | 3.848 | 32.020 | 90.00 | 90.62 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.530 | 3.674 | 31.963 | 90.00 | 90.63 | 90.00 | -2091.550 eV | 0.88% | Download CIF |
| MACE-OFF | C2/c (15) | 25.419 | 3.700 | 31.239 | 90.00 | 91.06 | 90.00 | -252445.302 kJ/mol | 1.26% | Download CIF |
| UMA Best | C2/c (15) | 25.690 | 3.848 | 32.028 | 90.00 | 90.62 | 90.00 | -2082.349 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.596 | 3.661 | 31.697 | 90.00 | 93.23 | 90.00 | -2091.660 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.452 | 3.731 | 31.375 | 90.00 | 92.21 | 90.00 | -252445.028 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.546 | 3.840 | 31.640 | 90.00 | 91.97 | 90.00 | -2082.148 eV | 0.45% | 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.