Learning Matter @ MIT
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NeuralForceField
NeuralForceField PublicNeural Network Force Field based on PyTorch
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PatentChem
PatentChem PublicDownloads USPTO patents and finds molecules related to keyword queries
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surface-sampling
surface-sampling PublicMCMC-based algorithm for sampling surface reconstructions
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- XRD-GD Public
Code for XRD-based structure optimization that was used in the study presented in "The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent".
learningmatter-mit/XRD-GD’s past year of commit activity - matex Public
Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules".
learningmatter-mit/matex’s past year of commit activity - PoTS Public
This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.
learningmatter-mit/PoTS’s past year of commit activity - ReactionGraphNeuralNetwork Public
Graph Neural Network to predict the reaction related properties for reinforcement learning
learningmatter-mit/ReactionGraphNeuralNetwork’s past year of commit activity
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