BlauGroup / HiPRGen
☆25Updated 5 months ago
Alternatives and similar repositories for HiPRGen:
Users that are interested in HiPRGen are comparing it to the libraries listed below
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- rNets: A standalone package to visualize reaction networks☆16Updated 5 months ago
- ☆10Updated this week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 8 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 4 months ago
- ☆22Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated this week
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆11Updated last month
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 9 months ago
- A software for automating materials science computations☆30Updated this week
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆20Updated this week
- ☆25Updated 11 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆18Updated last week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- ☆16Updated 7 years ago
- Tools for machine learnt interatomic potentials☆24Updated last week
- ☆26Updated 3 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 5 months ago
- python workflow toolkit☆37Updated last month
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- ☆13Updated last year
- ☆21Updated last year