Alternatives and similar repositories for chemdatawriter

Users that are interested in chemdatawriter are comparing it to the libraries listed below

• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆43Updated last week
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆24Updated 5 months ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆40Updated 4 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 weeks ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆45Updated 6 months ago
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆32Updated 5 months ago
• lamalab-org / macbench
  Probing the limitations of multimodal language models for chemistry and materials research
  ☆22Updated 2 months ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• jeffrichardchemistry / molbokeh
  A new python package to visualize molecules in dots hover
  ☆13Updated last year
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆22Updated 3 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆18Updated last year
• EmilSkaaning / DeepStruc
  DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
  ☆26Updated 2 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 months ago
• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 3 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• schwallergroup / chaos
  ☆19Updated last year
• geemi725 / XpertAI
  Extract structure-functions from data using XAI and LLMs
  ☆26Updated 11 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆21Updated 2 years ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• rperezsoto / pykinetic
  Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…
  ☆11Updated 6 months ago
• aspuru-guzik-group / Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices
  ☆14Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 5 years ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆24Updated 2 weeks ago
• lamalab-org / llm-tutorial
  Tutorial on LLMs and agents
  ☆29Updated 3 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year