polymlp-00125 (Ba-2024-06-06-hybrid)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-76156-[bcc-W]	-1.8779	-1.8778
icsd-656457-[Po(hR1)]	-1.8779	-1.87781
icsd-43216-[Sn(tI2)]	-1.8779	-1.87781
icsd-246446-[Bi(III)]	-1.87789	-1.87782
icsd-644520-[N2(epsilon)]	-1.87787	-1.87773
icsd-648333-[Pa]	-1.87787	-1.87779
icsd-30606-[Se(beta)]	-1.87783	-1.87773
icsd-97742-[Sb2Te3]	-1.87781	-1.87763
icsd-52412-[Sc]	-1.8778	-1.87767
icsd-194468-[I2]	-1.87764	-1.87735
icsd-109012-[Li(cI16)]	-1.87756	-1.87726
icsd-652876-[hcp-Mg]	-1.86119	-1.8638
icsd-236858-[O8]	-1.86109	-1.86372
icsd-31692-[Pu(mP16)]	-1.86107	-1.86367
icsd-653381-[U]	-1.86093	-1.86371
icsd-652633-[Sm]	-1.86041	-1.85978
icsd-182587-[Nickeline-NiAs]	-1.86009	-1.85937
icsd-161381-[K(HP)]	-1.86008	-1.85936
icsd-52916-[La]	-1.86003	-1.85936
icsd-31829-[Graphite(3R)]	-1.85916	-1.85992
icsd-52914-[ccp-Cu]	-1.85916	-1.85967
icsd-104296-[Hg(LT)]	-1.85916	-1.85942
icsd-639810-[In]	-1.85912	-1.85987
icsd-168172-[I(Immm)]	-1.85909	-1.85986
icsd-57192-[Cs(tP8)]	-1.85904	-1.8595
icsd-189786-[Si(oS16)]	-1.85903	-1.85954
icsd-157920-[IrV]	-1.85893	-1.85959
icsd-248500-[O2(mS4)]	-1.85861	-1.85949
icsd-108682-[Pr(hP6)]	-1.85851	-1.85877
icsd-248474-[Pu(oF8)]	-1.83836	-1.83873
icsd-193439-[Graphite(2H)]	-1.83488	-1.83549
icsd-76166-[U(beta)-CrFe]	-1.83352	-1.83247
icsd-280872-[Ta(tP30)]	-1.8334	-1.83241
icsd-76041-[U(beta)]	-1.83163	-1.83249
icsd-108326-[Cr3Si]	-1.82955	-1.83033
icsd-56897-[SmNiSb]	-1.82474	-1.82478
icsd-187431-[CaHg2]	-1.82474	-1.82478
icsd-642937-[Mn(cP20)]	-1.82432	-1.82492
icsd-43058-[Mn(alpha)-Mn(cI58)]	-1.82014	-1.82022
icsd-182760-[C(C2/m)]	-1.81937	-1.8202
icsd-653797-[Pu(mS34)]	-1.8132	-1.81406
icsd-52501-[Te(mP4)]	-1.7994	-1.80033
icsd-165725-[Co(tP28)]	-1.78948	-1.79502
icsd-26482-[N2(cP8)]	-1.78466	-1.78413
icsd-245956-[Ge]	-1.78414	-1.78335
icsd-2091-[Se3S5]	-1.7774	-1.77639
icsd-15535-[O2(hR2)]	-1.76937	-1.76972
icsd-24892-[N2]	-1.76936	-1.77095
icsd-105489-[FeB]	-1.76766	-1.76682
icsd-43539-[Ga(Cmcm)]	-1.76569	-1.76876
icsd-609832-[P(black)]	-1.76541	-1.76466
icsd-165132-[B28]	-1.73571	-1.73355
icsd-109028-[Bi(I4/mcm)]	-1.73534	-1.7358
icsd-26463-[S12]	-1.71926	-1.71863
icsd-56503-[GaSb]	-1.69979	-1.70028
icsd-236662-[Sn]	-1.69945	-1.70026
icsd-189460-[MnP]	-1.69893	-1.69874
icsd-162242-[Ca(III)]	-1.69881	-1.69859
icsd-109035-[Ca.15Sn.85]	-1.6987	-1.6987
icsd-653719-[Bi]	-1.69554	-1.70037
icsd-37090-[S6]	-1.68987	-1.69372
icsd-42679-[Sb(mP4)]	-1.67821	-1.68168
icsd-109018-[Cs(HP)]	-1.67645	-1.67567
icsd-162256-[Ga]	-1.66191	-1.66039
icsd-189436-[B(tP50)]	-1.64501	-1.64478
icsd-616526-[As]	-1.56798	-1.56796
icsd-28540-[H2]	-1.5679	-1.56802
icsd-653045-[Se(gamma)]	-1.56788	-1.56791
icsd-109027-[Sr(HP)]	-1.56781	-1.56794
icsd-181082-[C(P1)]	-1.56768	-1.5679
icsd-88815-[Graphite(oS16)]	-1.56764	-1.56782
icsd-43211-[Po(alpha)]	-1.56758	-1.56786
icsd-62747-[B(hR12)]	-1.52653	-1.52726
icsd-173517-[Ge(HP)]	-1.46507	-1.46325
icsd-185973-[C3N2]	-1.44218	-1.44058
icsd-31170-[C(P63mc)]	-1.35174	-1.35232
icsd-88820-[Si(HP)]	-1.31611	-1.3151
icsd-182732-[BN(P1)]	-1.27331	-1.27248
icsd-167204-[Ge(hP8)]	-0.89133	-0.88837
icsd-41979-[Diamond-C(cF8)]	-0.88954	-0.89217
icsd-30101-[Wurtzite-ZnS(2H)]	-0.88681	-0.88424
icsd-181908-[Si(I4/mmm)]	-0.80101	-0.79996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.8299	5.0243	5.0243	5.0243	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
235.5142	7.578	7.578	4.1011	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
576.3611	4.4864	4.4864	33.0649	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.543	4.4887	4.4887	14.7027	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
62.9821	3.9787	3.9787	3.9787	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
256.8102	6.3563	6.3563	6.3563	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
126.83	5.0243	5.0243	5.0243	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
255.3593	4.4826	7.764	7.3374	90.0	90.0	90.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
12.2	6.5	6.5	0.0	0.0	0.0
6.5	12.2	6.5	0.0	0.0	0.0
6.5	6.5	12.2	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.6

Elastic constants [Sn]

1	2	3	4	5	6
31.0	0.0	1.4	0.0	0.0	0.0
0.0	31.0	1.4	0.0	0.0	0.0
1.4	1.4	37.3	0.0	0.0	0.0
0.0	0.0	0.0	4.1	0.0	0.0
0.0	0.0	0.0	0.0	4.1	0.0
0.0	0.0	0.0	0.0	0.0	1.5

Elastic constants [Sm]

1	2	3	4	5	6
17.7	5.3	2.0	1.2	0.0	0.0
5.3	17.7	2.0	0.0	0.0	0.0
2.0	2.0	20.1	0.0	0.0	0.0
1.2	0.0	0.0	4.3	0.0	0.0
0.0	0.0	0.0	0.0	4.3	1.2
0.0	0.0	0.0	0.0	1.2	6.2

Elastic constants [La]

1	2	3	4	5	6
17.4	5.1	2.0	0.0	0.0	0.0
5.1	17.4	2.0	0.0	0.0	0.0
2.0	2.0	20.0	0.0	0.0	0.0
0.0	0.0	0.0	4.0	0.0	0.0
0.0	0.0	0.0	0.0	4.0	0.0
0.0	0.0	0.0	0.0	0.0	6.1

Elastic constants [sc]

1	2	3	4	5	6
36.3	0.0	0.0	0.0	0.0	0.0
0.0	36.3	0.0	0.0	0.0	0.0
0.0	0.0	36.3	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [fcc]

1	2	3	4	5	6
9.0	7.2	7.2	0.0	0.0	0.0
7.2	9.0	7.2	0.0	0.0	0.0
7.2	7.2	9.0	0.0	0.0	0.0
0.0	0.0	0.0	8.4	0.0	0.0
0.0	0.0	0.0	0.0	8.4	0.0
0.0	0.0	0.0	0.0	0.0	8.4

Elastic constants [bcc]

1	2	3	4	5	6
12.2	6.5	6.5	0.0	0.0	0.0
6.5	12.2	6.5	0.0	0.0	0.0
6.5	6.5	12.2	0.0	0.0	0.0
0.0	0.0	0.0	10.6	0.0	0.0
0.0	0.0	0.0	0.0	10.6	0.0
0.0	0.0	0.0	0.0	0.0	10.6

Elastic constants [hcp]

1	2	3	4	5	6
18.2	5.6	2.2	0.0	0.0	0.0
5.6	18.2	2.2	0.0	0.0	0.0
2.2	2.2	20.1	0.0	0.0	0.0
0.0	0.0	0.0	4.9	0.0	0.0
0.0	0.0	0.0	0.0	4.9	0.0
0.0	0.0	0.0	0.0	0.0	6.4