zincware / ZnDrawLinks
Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
☆45Updated this week
Alternatives and similar repositories for ZnDraw
Users that are interested in ZnDraw are comparing it to the libraries listed below
Sorting:
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆60Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆57Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated last month
- ☆21Updated last year
- ⚛ download and manipulate atomistic datasets☆46Updated 7 months ago
- Training and evaluating machine learning models for atomistic systems.☆36Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆43Updated last month
- python workflow toolkit☆40Updated 2 weeks ago
- ☆23Updated last month
- Active Learning for Machine Learning Potentials☆56Updated last year
- ☆26Updated 8 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆54Updated last week
- Computing representations for atomistic machine learning☆72Updated this week
- Create atomistic structures with ASE, rdkit and packmol☆14Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆65Updated last month
- Library for Crystal Symmetry in Rust☆53Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- train and use graph-based ML models of potential energy surfaces☆99Updated last week
- Moment Invariants Local Atomic Descriptor☆32Updated 11 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- The Wren sits on its Roost in the Aviary.☆58Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆21Updated 9 months ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆70Updated this week