zubatyuk / aimnet2

Related projects ⓘ

Alternatives and complementary repositories for aimnet2

• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆31Updated 2 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆36Updated last week
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆12Updated 7 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• lab-cosmo / atomistic-cookbook
  A cookbook wtih recipes for atomic-scale modeling of materials and molecules
  ☆16Updated last week
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆14Updated 8 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆27Updated last month
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆24Updated last year
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆12Updated 3 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆15Updated 2 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆32Updated 3 weeks ago
• ciankingston / mordred_descriptors
  ☆11Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆19Updated last week
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆16Updated this week
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆16Updated this week
• iribirii / icons-for-chemists
  ☆12Updated last year
• coleygroup / QM-augmented_GNN
  ☆18Updated last year
• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆12Updated 7 months ago
• duartegroup / metallicious
  ☆14Updated 3 weeks ago
• ASK-Berkeley / StABlE-Training
  A repo to finetune NNIPs by training on observables
  ☆12Updated 7 months ago
• wwang2 / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).
  ☆14Updated 3 years ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆20Updated 3 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆20Updated this week