☆21Dec 1, 2025Updated 3 months ago
Alternatives and similar repositories for popcornn
Users that are interested in popcornn are comparing it to the libraries listed below
Sorting:
- HIP: Hessians with Interatomic Potentials☆28Updated this week
- 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 9 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- Depiction of Potential Energy Surfaces☆18Oct 1, 2025Updated 5 months ago
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated 8 months ago
- molecular point group symmetry lib☆15Dec 11, 2024Updated last year
- The architector python package - for 3D metal complex design. C22085☆81Feb 14, 2026Updated 3 weeks ago
- A program to automatically generate volcano plots for catalysis.☆15Dec 6, 2024Updated last year
- ☆16Sep 30, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 3 months ago
- Molecular Visualization powered by Plotly☆18Aug 28, 2022Updated 3 years ago
- Create atomistic structures with ASE, rdkit and packmol☆24Updated this week
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆26Feb 5, 2024Updated 2 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆136Jan 19, 2026Updated last month
- Compilation of literature examples of generative drug design that demonstrate experimental validation☆59Jul 3, 2025Updated 8 months ago
- Object-oriented refactoring of the YARP package☆25Nov 10, 2025Updated 3 months ago
- Plots IR spectra from from ORCA output files☆22Oct 2, 2024Updated last year
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆32Feb 9, 2026Updated last month
- ☆22Dec 10, 2024Updated last year
- ☆24Oct 9, 2025Updated 5 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 5 months ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆72Feb 5, 2026Updated last month
- ☆28Nov 4, 2024Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- APEX: Alloy Properties EXplorer using simulations☆42May 7, 2025Updated 10 months ago
- ☆43Updated this week
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Sep 10, 2025Updated 5 months ago
- fastsolv python package, website, and paper code☆40Aug 27, 2025Updated 6 months ago
- A n body simulation of our solar system completed in python☆11Dec 6, 2021Updated 4 years ago
- Thermal and photochemical reaction path optimization and discovery☆72May 11, 2024Updated last year
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆107Feb 17, 2026Updated 2 weeks ago
- Program to plot a Ramachandran plot of all dihedral angles from a given PDB file. Background is empirically generated from the peptides …☆12Feb 25, 2025Updated last year
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago