Essays about: "formationsenergier"

Found 2 essays containing the word formationsenergier.

  1. 1. Graph neural networks for prediction of formation energies of crystals

    University essay from Linköpings universitet/Institutionen för fysik, kemi och biologi

    Author : Filip Ekström; [2020]
    Keywords : Machine learning; graph neural networks; formation energies; crystal; transfer learning; phase diagram; Maskininlärning; graf-neuronnät; formationsenergier; kristall; transfer learning; fasdiagram;

    Abstract : Predicting formation energies of crystals is a common but computationally expensive task. In this work, it is therefore investigated how a neural network can be used as a tool for predicting formation energies with less computational cost compared to conventional methods. READ MORE

  3. 2. Machine Learning of Crystal Formation Energies with Novel Structural Descriptors

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Claudia Bratu; [2017]
    Keywords : Machine learning; crystal; formation energy; kernel ridge regression; KRR; representation; descriptor; feature vector representation;

    Abstract : To assist technology advancements, it is important to continue the search for new materials. The stability of a crystal structures is closely connected to its formation energy. By calculating the formation energies of theoretical crystal structures it is possible to find new stable materials. READ MORE