Create atomistic structures with ASE, rdkit and packmol
☆29Oct 2, 2026Updated this week
Alternatives and similar repositories for molify
Users that are interested in molify are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Enhanced sampling in the representation space of atomistic neural networks.☆17Sep 28, 2026Updated last week
- ASE calculator wrapper for g-xTB☆28Jul 4, 2025Updated last year
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Tools for machine learnt interatomic potentials☆51Updated this week
- Extended conductor-like polarizable continuum solvation model☆26Aug 24, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆51Sep 28, 2026Updated last week
- ☆15Jul 21, 2026Updated 2 months ago
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆67Updated this week
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated 2 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆80Updated this week
- Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"☆19Oct 23, 2025Updated 11 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Sep 16, 2026Updated 3 weeks ago
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆108Aug 25, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 10 months ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆182Sep 2, 2026Updated last month
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated 2 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆108Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- ☆13Nov 2, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 10 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations☆77Updated this week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Sep 15, 2026Updated 3 weeks ago
- A Python implementation of the direct MaxFlux method for transition state search☆45Aug 16, 2026Updated last month
- ☆48Sep 23, 2026Updated 2 weeks ago
- Simmate: a full-stack framework for chemistry research.☆37Updated this week
- HIP: Hessians with Interatomic Potentials☆44Sep 8, 2026Updated last month
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 7 months ago
- Compute neighbor lists for atomistic systems☆87Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆275Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 5 months ago
- atomate2 is a library of computational materials science workflows☆352Oct 2, 2026Updated last week
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Sep 28, 2026Updated last week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 7 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Savoie Group's Yet Another Reaction Program for high-thoughput chemical reaction characterization☆38Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆162Oct 2, 2026Updated last week