Create atomistic structures with ASE, rdkit and packmol
☆24Updated this week
Alternatives and similar repositories for molify
Users that are interested in molify are comparing it to the libraries listed below
Sorting:
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Feb 16, 2026Updated last week
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 4 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Jun 4, 2025Updated 8 months ago
- ⚛ download and manipulate atomistic datasets☆48Nov 25, 2025Updated 3 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 last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Feb 1, 2026Updated 3 weeks ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated 3 weeks ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Mindless molecule generator in a Python package.☆39Jan 22, 2026Updated last month
- atomate2 is a library of computational materials science workflows☆283Updated this week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆59Sep 26, 2025Updated 5 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year
- ☆22Dec 10, 2024Updated last year
- Active Learning for Machine Learning Potentials☆66Feb 3, 2026Updated 3 weeks ago
- MACE foundation models (MP, OMAT, mh-1)☆203Updated this week
- Machine Learned Interatomic Potential Tools☆24Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆90Updated this week
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated last month
- Compute neighbor lists for atomistic systems☆74Updated this week
- scalable molecular simulation☆140Oct 13, 2025Updated 4 months ago
- ☆22Mar 18, 2024Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 5 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆137Updated this week
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆14Dec 18, 2025Updated 2 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆28Jan 30, 2026Updated last month
- HIP: Hessians with Interatomic Potentials☆28Feb 6, 2026Updated 3 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- ☆12Oct 9, 2025Updated 4 months ago
- ☆21Dec 1, 2025Updated 3 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated this week
- train and use graph-based ML models of potential energy surfaces☆121Feb 20, 2026Updated last week
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Feb 17, 2026Updated last week