khegazy / popcornnLinks
☆15Updated last week
Alternatives and similar repositories for popcornn
Users that are interested in popcornn are comparing it to the libraries listed below
Sorting:
- ☆27Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- Alchemical machine learning interatomic potentials☆32Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆38Updated 11 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆11Updated 6 months ago
- MLP training for molecular systems☆54Updated last week
- The architector python package - for 3D metal complex design. C22085☆73Updated last week
- Force-field-enhanced Neural Networks optimized library☆64Updated 2 weeks ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆17Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 3 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- MACE-OFF23 models☆54Updated 10 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆50Updated last year
- Multimodal aid for mining of chemical reactions from PDFs☆32Updated 5 months ago
- ☆65Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆57Updated 4 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated 3 weeks ago
- A Python package for data-mining the QM9 dataset☆19Updated 8 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- ☆21Updated 3 years ago
- ☆54Updated 2 months ago
- Mindless molecule generator in a Python package.☆39Updated last week
- ⚛ download and manipulate atomistic datasets☆48Updated 2 weeks ago