Alternatives and similar repositories for MLHessian-TSopt

Users that are interested in MLHessian-TSopt are comparing it to the libraries listed below

• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• BlauGroup / HiPRGen
  ☆26Updated last year
• sudarshanv01 / coeffnet
  Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  ☆12Updated last year
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆21Updated this week
• 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
• zadorlab / PESViewer
  Depiction of Potential Energy Surfaces
  ☆17Updated last month
• stefanbringuier / ORB-LAMMPS-PATCH
  Adds Orb Model functionality to LAMMPS via Python wrapping
  ☆15Updated 7 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆33Updated 3 weeks ago
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆30Updated last week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• CederGroupHub / WFacer
  Modulated automation of cluster expansion based on atomate2 and Jobflow
  ☆12Updated last week
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆21Updated last year
• spgarcica / rNets
  rNets: A standalone package to visualize reaction networks
  ☆16Updated last year
• zhenpengyao / Supramolecular_VAE
  ☆34Updated last month
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆32Updated 3 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆22Updated last year
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆24Updated 2 months ago
• lcmd-epfl / cell2mol
  Encoding chemistry to interpret crystallographic data
  ☆27Updated this week
• lcmd-epfl / volcanic
  A program to automatically generate volcano plots for catalysis.
  ☆15Updated 11 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 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
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆44Updated last year
• metatensor / metatrain
  Train, fine-tune, and manipulate machine learning models for atomistic systems
  ☆48Updated last week
• khegazy / popcornn
  ☆15Updated last week
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆31Updated last year
• microsoft / accelerated-dft
  Repository to host supporting information and code samples for Accelerated DFT
  ☆33Updated 6 months ago
• abhijeetgangan / a2c_ase
  An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.
  ☆12Updated 3 weeks ago
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆39Updated this week