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opXRD
PublicopXRD-paper
Publicxrdpattern
PublicPython library for XrdPatterns including file import, file export and postprocessing functionalitiessmilesDrawer
Publicvisual_graph_datasets
Public3DSC
PublicInvariant_CNN
PublicPAL
Publicgraph_attention_student
Publiccoarse-graining-AL
PublicCode for the paper "Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations" (ICML 2024)gcnn_keras
PublicGraph convolutions in Keras with TensorFlow, PyTorch or Jax.perovskite_htm_screening
Publicllm-data-extraction
PublicChemEngML
PublicMAChINE
PublicChemMatData
Publicjarvis_leaderboard
PublicML4pXRDs
PublicContains code to train neural networks based on simulated powder XRDs from synthetic crystals.NNsForMD
PublicNeural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.package-index
PublicMOF_web_interface
PublicActiveLearningFramework
PublicGraphReactionNet
PublicMOF_Synthesis_Prediction
PublicML4HEOs
Public