jewettaij / superpose3dLinks
register 3D point clouds using rotation, translation, and scale transformations.
☆44Updated 3 months ago
Alternatives and similar repositories for superpose3d
Users that are interested in superpose3d are comparing it to the libraries listed below
Sorting:
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆31Updated 2 weeks ago
- Reliable estimation of membrane curvature for cryo-electron tomography☆21Updated 4 months ago
- Rigid body fitting of atomic strucures in cryo-electron microscopy density maps☆22Updated 3 weeks ago
- Probing the limitations of multimodal language models for chemistry and materials research☆20Updated last month
- Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving mate…☆28Updated 4 years ago
- A Python module for reading, writing, and manipulating NMR-STAR files.☆29Updated 3 weeks ago
- ☆16Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 3 years ago
- ML benchmarking and pipeling framework☆15Updated 3 weeks ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- TS2CG: Conversion of triangulated surfaces to (coarse grain) membrane models for molecular simulation☆31Updated 7 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- ☆16Updated 6 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆44Updated last month
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆14Updated 4 years ago
- Make valid molecular graphs!☆23Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆55Updated last week
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- The programs for preprocessing cryo-EM density maps for machine learning☆30Updated last year
- High-performance operations for neural network potentials☆93Updated 8 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic b…☆39Updated this week
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- Amortized inference for ab initio heterogeneous cryo-EM reconstruction☆40Updated 2 years ago
- simplify the handling of large sets of Euler angles in Python☆33Updated 3 years ago