zincware / IPSuiteLinks
Machine Learned Interatomic Potential Tools
☆23Updated this week
Alternatives and similar repositories for IPSuite
Users that are interested in IPSuite are comparing it to the libraries listed below
Sorting:
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆42Updated 2 weeks ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 9 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆23Updated this week
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- PyTorch Autodiff DFT-D4 Implementation.☆20Updated 2 weeks ago
- ☆17Updated 2 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 2 weeks ago
- ☆25Updated 7 months ago
- A collection of files related to machine learning force fields☆21Updated last year
- Atomistic machine learning models you can use everywhere for everything☆15Updated last week
- Tools for machine learnt interatomic potentials☆29Updated this week
- Draft for my book about implementing density functional theory☆19Updated 2 months ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆16Updated 4 years ago
- Tracking citations of atomistic simulation engines☆21Updated last month
- Auto-differentiated descriptors using Enzyme☆12Updated 2 months ago
- A fully featured ASE calculator for xTB☆20Updated 8 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Library for Crystal Symmetry in Rust☆52Updated 2 weeks ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 months ago
- Pushing the Pareto front of band gap and permittivity with ML-guided dielectric materials discovery incl. experimental synthesis and char…☆10Updated last month
- Electronegativity equilibration model for atomic partial charges☆18Updated last month
- ☆18Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆11Updated 3 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆18Updated this week
- X3D for Atomic Simulation Environment☆14Updated 4 years ago
- CBE 504 at Princeton☆16Updated 2 months ago
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago