tummfm / chemtrain

Related projects: ⓘ

• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆16Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆19Updated 5 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆29Updated 6 months ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated 3 weeks ago
• openkim / libdescriptor
  Auto-differentiated descriptors using Enzyme
  ☆12Updated 3 months ago
• mariogeiger / nequip-jax
  ☆17Updated 10 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆16Updated 4 years ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆38Updated this week
• xuhuihuang / graphvampnets
  GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…
  ☆11Updated 6 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆20Updated last month
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆23Updated 9 months ago
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆14Updated 11 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆11Updated last month
• hsidky / srv
  ☆14Updated 4 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆30Updated last year
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆17Updated 2 years ago
• Luthaf / rascaline
  Computing representations for atomistic machine learning
  ☆44Updated this week
• atomistic-machine-learning / field_schnet
  ☆17Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆19Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆22Updated last week
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆16Updated last year
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆14Updated last year
• sirmarcel / glp
  tools for graph-based machine-learning potentials in jax
  ☆17Updated 5 months ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆15Updated 3 months ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆25Updated this week
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆19Updated 8 months ago
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 3 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago