Alternatives and similar repositories for omni-p2x

Users that are interested in omni-p2x are comparing it to the libraries listed below

• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆21Updated 2 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆17Updated 4 years ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆32Updated 10 months ago
• hsulab / accelerate-metadynamics
  Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials
  ☆15Updated 4 years ago
• duartegroup / metallicious
  ☆17Updated 10 months ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• lcmd-epfl / cell2mol
  ☆26Updated 2 weeks ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆23Updated 6 months ago
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated last year
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆12Updated last month
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated 2 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆23Updated 8 months ago
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• leelasd / OPLSAA-DB
  Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…
  ☆35Updated 7 years ago
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated 10 months ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated last month
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• abhijeetgangan / a2c_ase
  An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.
  ☆11Updated 2 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆38Updated 2 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆31Updated 11 months ago
• kzinovjev / string-amber
  Adaptive string method implementation in AmberTools23 and Amber22
  ☆13Updated 7 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆25Updated 9 months ago
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆15Updated 4 months ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• EmilSkaaning / DeepStruc
  DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.
  ☆26Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆23Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆52Updated last week
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆21Updated 5 months ago
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago