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) | 7.124 | 34.022 | 7.354 | 90.00 | 90.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.792 | 33.247 | 7.511 | 90.00 | 91.55 | 90.00 | -1191.202 eV | 1.63% | Download CIF |
| MACE-OFF | P21 (4) | 6.997 | 33.046 | 7.484 | 90.00 | 91.52 | 90.00 | -146596.001 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 7.140 | 34.055 | 7.376 | 90.00 | 90.22 | 90.00 | -1186.594 eV | 0.11% | Download CIF |
| GAFF+MACE | P21 (4) | 7.188 | 33.356 | 7.402 | 90.00 | 91.19 | 90.00 | -1190.827 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.127 | 33.264 | 7.337 | 90.00 | 90.16 | 90.00 | -146595.939 kJ/mol | 0.43% | Download CIF |
| GAFF+UMA | P21 (4) | 7.229 | 33.709 | 7.419 | 90.00 | 90.91 | 90.00 | -1186.459 eV | 0.60% | 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.