diff --git a/science/tblite/Makefile b/science/tblite/Makefile
--- a/science/tblite/Makefile
+++ b/science/tblite/Makefile
@@ -1,15 +1,15 @@
 PORTNAME=	tblite
 DISTVERSIONPREFIX=	v
-DISTVERSION=	0.4.0
-PORTREVISION=	1
+DISTVERSION=	0.5.0
 CATEGORIES=	science # chemistry
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	Light-weight tight-binding framework
-WWW=		https://github.com/tblite/tblite
+WWW=		https://tblite.readthedocs.io/ \
+		https://github.com/tblite/tblite/
 
-LICENSE=	GPLv3
-LICENSE_FILE=	${WRKSRC}/COPYING
+LICENSE=	LGPL3+
+LICENSE_FILE=	${WRKSRC}/COPYING.LESSER
 
 .if !exists(/usr/include/omp.h)
 BROKEN=		requires OpenMP support that is missing on this architecture
diff --git a/science/tblite/distinfo b/science/tblite/distinfo
--- a/science/tblite/distinfo
+++ b/science/tblite/distinfo
@@ -1,3 +1,3 @@
-TIMESTAMP = 1731994102
-SHA256 (tblite-tblite-v0.4.0_GH0.tar.gz) = c4a67dfbe04827095fd7598183e076fa3017a5a475c4f90fd28e78992dc19ea7
-SIZE (tblite-tblite-v0.4.0_GH0.tar.gz) = 624375
+TIMESTAMP = 1762018807
+SHA256 (tblite-tblite-v0.5.0_GH0.tar.gz) = 65ede0d66ad38f7748cb1c93367db3bd9b67f6439d8e45539bcf55182489c287
+SIZE (tblite-tblite-v0.5.0_GH0.tar.gz) = 825498
diff --git a/science/tblite/pkg-plist b/science/tblite/pkg-plist
--- a/science/tblite/pkg-plist
+++ b/science/tblite/pkg-plist
@@ -8,6 +8,7 @@
 include/tblite/macros.h
 include/tblite/param.h
 include/tblite/result.h
+include/tblite/solvation.h
 include/tblite/structure.h
 include/tblite/table.h
 include/tblite/tblite_adjlist.mod
@@ -18,6 +19,7 @@
 include/tblite/tblite_api_error.mod
 include/tblite/tblite_api_param.mod
 include/tblite/tblite_api_result.mod
+include/tblite/tblite_api_solvation.mod
 include/tblite/tblite_api_structure.mod
 include/tblite/tblite_api_table.mod
 include/tblite/tblite_api_utils.mod
@@ -74,6 +76,15 @@
 include/tblite/tblite_integral_overlap.mod
 include/tblite/tblite_integral_trafo.mod
 include/tblite/tblite_integral_type.mod
+include/tblite/tblite_io_numpy.mod
+include/tblite/tblite_io_numpy_constants.mod
+include/tblite/tblite_io_numpy_crc32.mod
+include/tblite/tblite_io_numpy_load.mod
+include/tblite/tblite_io_numpy_loadz.mod
+include/tblite/tblite_io_numpy_save.mod
+include/tblite/tblite_io_numpy_savez.mod
+include/tblite/tblite_io_numpy_utils.mod
+include/tblite/tblite_io_numpy_zip.mod
 include/tblite/tblite_io_tag.mod
 include/tblite/tblite_lapack.mod
 include/tblite/tblite_lapack_getrf.mod
@@ -108,15 +119,18 @@
 include/tblite/tblite_param_repulsion.mod
 include/tblite/tblite_param_serde.mod
 include/tblite/tblite_param_thirdorder.mod
+include/tblite/tblite_param_xtbml_features.mod
 include/tblite/tblite_post_processing_bond_orders.mod
 include/tblite/tblite_post_processing_list.mod
 include/tblite/tblite_post_processing_molecular_moments.mod
 include/tblite/tblite_post_processing_type.mod
+include/tblite/tblite_post_processing_xtbml_features.mod
 include/tblite/tblite_repulsion.mod
 include/tblite/tblite_repulsion_effective.mod
 include/tblite/tblite_repulsion_type.mod
 include/tblite/tblite_results.mod
 include/tblite/tblite_scf.mod
+include/tblite/tblite_scf_diag.mod
 include/tblite/tblite_scf_info.mod
 include/tblite/tblite_scf_iterator.mod
 include/tblite/tblite_scf_mixer.mod
@@ -128,10 +142,15 @@
 include/tblite/tblite_solvation_alpb.mod
 include/tblite/tblite_solvation_born.mod
 include/tblite/tblite_solvation_cds.mod
+include/tblite/tblite_solvation_cm5.mod
 include/tblite/tblite_solvation_cpcm.mod
 include/tblite/tblite_solvation_cpcm_dd.mod
 include/tblite/tblite_solvation_data.mod
+include/tblite/tblite_solvation_data_alpb.mod
+include/tblite/tblite_solvation_data_cds.mod
+include/tblite/tblite_solvation_data_shift.mod
 include/tblite/tblite_solvation_input.mod
+include/tblite/tblite_solvation_shift.mod
 include/tblite/tblite_solvation_surface.mod
 include/tblite/tblite_solvation_type.mod
 include/tblite/tblite_spin.mod
@@ -142,6 +161,7 @@
 include/tblite/tblite_wavefunction_fermi.mod
 include/tblite/tblite_wavefunction_guess.mod
 include/tblite/tblite_wavefunction_mulliken.mod
+include/tblite/tblite_wavefunction_restart.mod
 include/tblite/tblite_wavefunction_spin.mod
 include/tblite/tblite_wavefunction_type.mod
 include/tblite/tblite_wignerseitz.mod
@@ -154,6 +174,13 @@
 include/tblite/tblite_xtb_ipea1.mod
 include/tblite/tblite_xtb_singlepoint.mod
 include/tblite/tblite_xtb_spec.mod
+include/tblite/tblite_xtbml_atomic_frontier.mod
+include/tblite/tblite_xtbml_convolution.mod
+include/tblite/tblite_xtbml_density_based.mod
+include/tblite/tblite_xtbml_energy_features.mod
+include/tblite/tblite_xtbml_feature_type.mod
+include/tblite/tblite_xtbml_geometry_based.mod
+include/tblite/tblite_xtbml_orbital_energy.mod
 include/tblite/version.h
 lib/cmake/tblite/Finddftd4.cmake
 lib/cmake/tblite/Findmctc-lib.cmake
@@ -168,5 +195,5 @@
 lib/cmake/tblite/tblite-utils.cmake
 lib/libtblite.so
 lib/libtblite.so.0
-lib/libtblite.so.0.4.0
+lib/libtblite.so.0.5.0
 libdata/pkgconfig/tblite.pc