BlauGroup / HiPRGen
☆20Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for HiPRGen
- Moment Invariants Local Atomic Descriptor☆30Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆27Updated 7 months ago
- A fully featured ASE calculator for xTB☆13Updated last month
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 8 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆22Updated 5 months ago
- Alchemical machine learning interatomic potentials☆12Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated this week
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆45Updated this week
- rNets: A standalone package to visualize reaction networks☆14Updated last month
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 4 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆12Updated last month
- ☆36Updated 2 years ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆17Updated last week
- Tools for machine learnt interatomic potentials☆17Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆12Updated 7 months ago
- Charge equilibration method for crystal structures☆10Updated last year
- ☆24Updated this week
- python workflow toolkit☆35Updated 2 weeks ago
- An ecosystem for digital reticular chemistry☆44Updated 2 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last month
- A cookbook wtih recipes for atomic-scale modeling of materials and molecules☆16Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated 3 months ago
- ☆14Updated last year
- A software for automating materials science computations☆30Updated 4 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆13Updated 3 weeks ago
- Computing representations for atomistic machine learning☆45Updated this week
- ☆15Updated 7 years ago