9 skills found
mims-harvard / ATOMICALearning Universal Representations of Intermolecular Interactions with ATOMICA
peterspackman / CrystalexplorerCrystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more
mlund / CoulombgaloreC++ Library for Electrostatics
ContactEngineering / AdhesionCohesive zone models and intermolecular interactions for contact calculations
robashaw / GammaEfficient, high-accuracy electronic structure code for intermolecular interactions
rinikerlab / GNNParametrizedFFRepository for the models used in the publication 'Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions'
colombarifm / ThemisSoftware to Assess Association Free Energies via Direct Estimative of Partition Functions
zhaoqichang / GIFDTIGIFDTI: Prediction of drug-target interactions based on global molecular and intermolecular interaction representation learning
zachglick / PsiCon2020 SAPTA brief tutorial explaining how to use Psi4's Symmetry-Adapted Perturbation Theory (SAPT) code to analyze intermolecular interactions.
