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) | 13.918 | 6.764 | 19.556 | 90.00 | 103.98 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 13.063 | 6.760 | 19.377 | 90.00 | 102.37 | 90.00 | -1150.471 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 13.490 | 6.658 | 19.620 | 90.00 | 103.56 | 90.00 | -134793.200 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21 (4) | 13.924 | 6.768 | 19.568 | 90.00 | 103.97 | 90.00 | -1143.676 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 13.080 | 6.749 | 19.401 | 90.00 | 102.17 | 90.00 | -1150.453 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 14.007 | 6.546 | 19.227 | 90.00 | 100.86 | 90.00 | -134792.774 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21 (4) | 14.327 | 6.628 | 19.239 | 90.00 | 101.08 | 90.00 | -1143.322 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.